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

• ChemBase ID: 229517
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(c1c(N2CCCCC2)ccc(c1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1N1CCCCC1
• InChI: InChI=1S/C18H23N3O3S/c1-24-16-8-6-15(7-9-16)20-25(22,23)18-13-14(19)5-10-17(18)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12,19H2,1H3
• InChIKey: YJOSJOJHDHFDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02225646
• PubChem SID: 164285427
• PubChem CID: 3792687

CALCULATED PROPERTIES

• Acid pKa: 7.8988047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4187546
• LogD (pH = 7.4): 2.3283772
• Log P: 2.4327238
• Molar Refractivity: 100.6244 cm^3
• Polarizability: 38.47041 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%