4-(2-{[1-(3-ethanesulfonamidophenyl)piperidin-4-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase ID: 668172
• Molecular Formular: C21H30N4O4S2
• Molecular Mass: 466.6173
• Monoisotopic Mass: 466.17084746
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC1CCN(c2cc(NS(=O)(=O)CC)ccc2)CC1)N
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C21H30N4O4S2/c1-2-30(26,27)24-19-4-3-5-20(16-19)25-14-11-18(12-15-25)23-13-10-17-6-8-21(9-7-17)31(22,28)29/h3-9,16,18,23-24H,2,10-15H2,1H3,(H2,22,28,29)
• InChIKey: WMZIVWSJOMQHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-(3-ethanesulfonamidophenyl)piperidin-4-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{[1-(3-ethanesulfonamidophenyl)piperidin-4-yl]amino}ethyl)benzenesulfonamide
• Synonyms: 4-{2-[(1-{3-[(ethylsulfonyl)amino]phenyl}-4-piperidinyl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2580595
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.999357
• LogD (pH = 7.4): -1.2882084
• Log P: 0.6577064
• Molar Refractivity: 123.7241 cm^3
• Polarizability: 48.954903 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.26
• LOG S: -3.55
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 7