3-amino-4-chloro-N-cyclohexyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 49167
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: S(=O)(=O)(N(C1CCCCC1)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C13H19ClN2O2S/c1-16(10-5-3-2-4-6-10)19(17,18)11-7-8-12(14)13(15)9-11/h7-10H,2-6,15H2,1H3
• InChIKey: RCXMZLZDYQRXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-cyclohexyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-cyclohexyl-N-methylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-cyclohexyl-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD12735308
• PubChem SID: 162053930
• PubChem CID: 23119803

CALCULATED PROPERTIES

• Acid pKa: 19.074228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6009984
• LogD (pH = 7.4): 2.6010177
• Log P: 2.601018
• Molar Refractivity: 78.5287 cm^3
• Polarizability: 30.81262 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false