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3-Quinolinecarboxamide,N-hydroxy-4-[[(4-methoxyphenyl)sulfonyl](phenylmethyl)amino]-8-methyl- structure
3-Quinolinecarboxamide,N-hydroxy-4-[[(4-methoxyphenyl)sulfonyl](phenylmethyl)amino]-8-methyl- structure

3-Quinolinecarboxamide,N-hydroxy-4-[[(4-methoxyphenyl)sulfonyl](phenylmethyl)amino]-8-methyl-

CAS No.:8012-96-2
Molecular Weight:674.71023
1. Names and Identifiers
1.1 Name
3-Quinolinecarboxamide,N-hydroxy-4-[[(4-methoxyphenyl)sulfonyl](phenylmethyl)amino]-8-methyl-
1.2 CAS No.
8012-96-2
1.3 CID
9917862
1.4 Molecular Formula
C12H9BrClNO2 (isomer)
1.5 Inchi
InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1
1.6 InChkey
TUOSYWCFRFNJBS-BHVANESWSA-N
1.7 Canonical Smiles
CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)C=C1C(=O)NC(C5=CC=CC=C5)C(=O)N(C)CC6=CC=CC=C6
1.8 Isomers Smiles
CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)C=C1C(=O)N[C@@H](C5=CC=CC=C5)C(=O)N(C)CC6=CC=CC=C6
2. Safety and Handling
2.1 Safety Statements
Mildly toxic by ingestion. A centrally acting emetic. Human systemic effects by ingestion: nausea, vomiting, blood pressure lowering, change in heart rate, dyspnea. Has caused fatalities after prolonged ingestion. An FDA over-the-counter drug. See also EMETINE.
3. Computational chemical data
  • Molecular Weight:674.71023g/mol
  • Molecular Formula:C12H9BrClNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.7
  • Exact Mass:674.25047541
  • Monoisotopic Mass:674.25047541
  • Complexity:1150
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:83.4
  • Heavy Atom Count:50
  • 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
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