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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Organic Intermediate  /  Pharmaceutical
2-(n-methyl2-chloro-4-methylbenzenesulfonamido)acetamide structure
2-(n-methyl2-chloro-4-methylbenzenesulfonamido)acetamide structure

2-(n-methyl2-chloro-4-methylbenzenesulfonamido)acetamide

Iupac Name:6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CAS No.:1408282-26-7
Molecular Weight:204.2
1. Names and Identifiers
1.1 Name
2-(n-methyl2-chloro-4-methylbenzenesulfonamido)acetamide
1.2 Synonyms

CHEMBL3460661 MCULE-2060241617 MOLPORT-019-654-635 Z414689508 ZINC45744621

1.3 CAS No.
1408282-26-7
1.4 CID
71503507
1.5 Molecular Formula
C21H25F3N2O2S (isomer)
1.6 Inchi
InChI=1S/C11H9FN2O/c12-7-3-8-10-6(1-2-13-11(8)15)5-14-9(10)4-7/h3-5,14H,1-2H2,(H,13,15)
1.7 InChkey
XXKDRTXIEZBWPZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CNC(=O)C2=C3C1=CNC3=CC(=C2)F
1.9 Isomers Smiles
C1CNC(=O)C2=C3C1=CNC3=CC(=C2)F
2. Properties
3.1 PSA
48.38000
3.1 logP
1.60330
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:204.2g/mol
  • Molecular Formula:C21H25F3N2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:204.06989108
  • Monoisotopic Mass:204.06989108
  • Complexity:284
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:44.9
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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