3-[(2-ethylbutyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 552577
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)cc(c1)NCC(CC)CC)Nc1ccccc1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCc1cccnc1)CC
• InChI: InChI=1S/C25H30N4O3S/c1-3-19(4-2)17-27-23-13-21(25(30)28-18-20-9-8-12-26-16-20)14-24(15-23)33(31,32)29-22-10-6-5-7-11-22/h5-16,19,27,29H,3-4,17-18H2,1-2H3,(H,28,30)
• InChIKey: MMAVBMPMQIVPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylbutyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(2-ethylbutyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-[(2-ethylbutyl)amino]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.680627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5714571
• LogD (pH = 7.4): 3.4892426
• Log P: 3.6482468
• Molar Refractivity: 132.461 cm^3
• Polarizability: 50.741627 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.46
• LOG S: -5.74
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 8