3-amino-N-(2,5-dichlorophenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229596
• Molecular Formular: C16H17Cl2N3O2S
• Molecular Mass: 386.29608
• Monoisotopic Mass: 385.04185316
• SMILES: S(=O)(=O)(Nc1cc(ccc1Cl)Cl)c1cc(c(N2CCCC2)cc1)N
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)N)N1CCCC1)Cl
• InChI: InChI=1S/C16H17Cl2N3O2S/c17-11-3-5-13(18)15(9-11)20-24(22,23)12-4-6-16(14(19)10-12)21-7-1-2-8-21/h3-6,9-10,20H,1-2,7-8,19H2
• InChIKey: RTNUTGLRRQCDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-dichlorophenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2,5-dichlorophenyl)-4-(pyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2,5-dichloro-phenyl)-4-pyrrolidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02706756
• PubChem SID: 164285506
• PubChem CID: 3840199

CALCULATED PROPERTIES

• Acid pKa: 9.208468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3535523
• LogD (pH = 7.4): 3.347983
• Log P: 3.353916
• Molar Refractivity: 99.1698 cm^3
• Polarizability: 37.90953 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.697

Product Information

• Purity: 95%