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3-chloro-N-{4-[(isopropylamino)sulfonyl]phenyl}-1-benzothiophene-2-carboxamide structure
3-chloro-N-{4-[(isopropylamino)sulfonyl]phenyl}-1-benzothiophene-2-carboxamide structure

3-chloro-N-{4-[(isopropylamino)sulfonyl]phenyl}-1-benzothiophene-2-carboxamide

Iupac Name:[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CAS No.: 97682-44-5
Molecular Weight:586.689
Modify Date.: 2022-03-23 20:22
1. Names and Identifiers
1.1 Name
3-chloro-N-{4-[(isopropylamino)sulfonyl]phenyl}-1-benzothiophene-2-carboxamide
1.2 Synonyms

3-Chloro-N-[4-(isopropylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[4-[[(1-methylethyl)amino]sulfonyl]phenyl]- MFCD04276314

1.3 CAS No.
97682-44-5
1.4 CID
60838
1.5 Molecular Formula
C16H11BrN2O2 (isomer)
1.6 Inchi
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
1.7 InChkey
UWKQSNNFCGGAFS-XIFFEERXSA-N
1.8 Canonical Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
1.9 Isomers Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
2. Properties
3.1 Density
1.300±0.06 g/cm3(Predicted)
3.1 Melting point
222-223 deg C
3.1 Boiling point
576.8±50.0 C at 760 mmHg (Predicted)
3.1 Refractive index
1.689
3.1 Precise Quality
586.27900
3.1 PSA
114.20000
3.1 logP
3.96690
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
22
4.1 RTECS
DW1061000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 586.689g/mol
  • Molecular Formula: C16H11BrN2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3
  • Exact Mass: 586.27913494
  • Monoisotopic Mass: 586.27913494
  • Complexity: 1200
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 113
  • Heavy Atom Count: 43
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAA8WLECAAAAAFix8AAAHgAACAAADGzhngYyzvMIFgCoAyXyXAKCiCAhIiAImCF+bNgNZvbE8Zuecihm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==
6. Question & Answer
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8. Realated Product Infomation