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

• ChemBase ID: 251184
• Molecular Formular: C16H18ClN3O2S
• Molecular Mass: 351.85102
• Monoisotopic Mass: 351.08082551
• SMILES: S(=O)(=O)(c1c(N2CCCC2)ccc(c1)N)Nc1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C16H18ClN3O2S/c17-13-5-1-2-6-14(13)19-23(21,22)16-11-12(18)7-8-15(16)20-9-3-4-10-20/h1-2,5-8,11,19H,3-4,9-10,18H2
• InChIKey: IFRWWSQOYICMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2-chlorophenyl)-2-(pyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(2-chlorophenyl)-2-(pyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 5-amino-N-(2-chlorophenyl)-2-(pyrrolidin-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD02706071
• PubChem SID: 164307094
• PubChem CID: 4107762

CALCULATED PROPERTIES

• Acid pKa: 8.763616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7394824
• LogD (pH = 7.4): 2.7334783
• Log P: 2.7498713
• Molar Refractivity: 94.365 cm^3
• Polarizability: 36.001595 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%