3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229609
• Molecular Formular: C18H22ClN3O2S
• Molecular Mass: 379.90418
• Monoisotopic Mass: 379.11212564
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(N2CCCCCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCCCC1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O2S/c19-15-7-3-4-8-17(15)21-25(23,24)14-9-10-18(16(20)13-14)22-11-5-1-2-6-12-22/h3-4,7-10,13,21H,1-2,5-6,11-12,20H2
• InChIKey: GODMAVWAPALKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-azepan-1-yl-N-(2-chloro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02707877
• PubChem SID: 164285519
• PubChem CID: 3406162

CALCULATED PROPERTIES

• Acid pKa: 9.32046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6372817
• LogD (pH = 7.4): 3.6343966
• Log P: 3.6390085
• Molar Refractivity: 103.567 cm^3
• Polarizability: 39.673336 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.033

Product Information

• Purity: 95%