4-{2-[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 487257
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: S(=O)(=O)(c1ccc(CCN2C(=O)CCC2CCNCc2cc(OC)ccc2)cc1)N
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C22H29N3O4S/c1-29-20-4-2-3-18(15-20)16-24-13-11-19-7-10-22(26)25(19)14-12-17-5-8-21(9-6-17)30(23,27)28/h2-6,8-9,15,19,24H,7,10-14,16H2,1H3,(H2,23,27,28)
• InChIKey: QIPNCENBMIJAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-[2-(2-{2-[(3-methoxybenzyl)amino]ethyl}-5-oxo-1-pyrrolidinyl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.304215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5904425
• LogD (pH = 7.4): -0.51138765
• Log P: 1.2901443
• Molar Refractivity: 117.0159 cm^3
• Polarizability: 46.293148 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -2.28
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 9