4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 794600
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)cc1)N
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O4S/c1-26-17-8-6-15(7-9-17)21-16-3-2-12-22(13-16)19(23)14-4-10-18(11-5-14)27(20,24)25/h4-11,16,21H,2-3,12-13H2,1H3,(H2,20,24,25)
• InChIKey: MAWMGUJEKYFCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}benzenesulfonamide
• Synonyms: 4-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0961483
• LogD (pH = 7.4): 1.4514441
• Log P: 1.4596612
• Molar Refractivity: 105.0449 cm^3
• Polarizability: 40.193836 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.46
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5