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

• ChemBase ID: 229607
• Molecular Formular: C16H18ClN3O2S
• Molecular Mass: 351.85102
• Monoisotopic Mass: 351.08082551
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(N2CCCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O2S/c17-13-5-1-2-6-15(13)19-23(21,22)12-7-8-16(14(18)11-12)20-9-3-4-10-20/h1-2,5-8,11,19H,3-4,9-10,18H2
• InChIKey: RCPBHQKTURGGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708586
• PubChem SID: 164285517
• PubChem CID: 4989913

CALCULATED PROPERTIES

• Acid pKa: 9.320457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.749497
• LogD (pH = 7.4): 2.7452767
• Log P: 2.7498713
• Molar Refractivity: 94.365 cm^3
• Polarizability: 36.000698 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%