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

• ChemBase ID: 229516
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(c1c(N2CCCCC2)ccc(c1)N)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCCCC1
• InChI: InChI=1S/C18H23N3O3S/c1-24-17-8-4-3-7-15(17)20-25(22,23)18-13-14(19)9-10-16(18)21-11-5-2-6-12-21/h3-4,7-10,13,20H,2,5-6,11-12,19H2,1H3
• InChIKey: GLCQITIFTZRCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02700602
• PubChem SID: 164285426
• PubChem CID: 2947325

CALCULATED PROPERTIES

• Acid pKa: 6.9395003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4057622
• LogD (pH = 7.4): 1.9664669
• Log P: 2.4327238
• Molar Refractivity: 100.6244 cm^3
• Polarizability: 38.472614 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%