N-cyclopentyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 530619
• Molecular Formular: C27H29N3O5S
• Molecular Mass: 507.60126
• Monoisotopic Mass: 507.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1cc2c(OCCO2)cc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)Nc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C27H29N3O5S/c31-27(29-21-6-4-5-7-21)20-15-23(28-18-19-10-11-25-26(14-19)35-13-12-34-25)17-24(16-20)36(32,33)30-22-8-2-1-3-9-22/h1-3,8-11,14-17,21,28,30H,4-7,12-13,18H2,(H,29,31)
• InChIKey: BMVZUGWPFAAPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: N-cyclopentyl-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(phenylsulfamoyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-N-cyclopentyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6792364
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.5976882
• LogD (pH = 7.4): 3.4421206
• Log P: 3.6003132
• Molar Refractivity: 139.0423 cm^3
• Polarizability: 53.394512 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.32
• LOG S: -6.46
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7