5-amino-N-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229513
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(c1c(N2CCCC2)ccc(c1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1N1CCCC1
• InChI: InChI=1S/C17H21N3O3S/c1-23-15-7-5-14(6-8-15)19-24(21,22)17-12-13(18)4-9-16(17)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3
• InChIKey: HJQNOLUBJRHHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 5-Amino-N-(4-methoxy-phenyl)-2-pyrrolidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708226
• PubChem SID: 164285423
• PubChem CID: 3688660

CALCULATED PROPERTIES

• Acid pKa: 7.8987856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9748904
• LogD (pH = 7.4): 1.8838222
• Log P: 1.9881552
• Molar Refractivity: 96.0234 cm^3
• Polarizability: 36.63239 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%