3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)benzamide

• ChemBase ID: 646721
• Molecular Formular: C21H27N3O5S
• Molecular Mass: 433.52118
• Monoisotopic Mass: 433.16714198
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(cc(c2)OC)OC)cc(c1)NCC1CC1)N(C)C
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1cc(NCC2CC2)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H27N3O5S/c1-24(2)30(26,27)20-8-15(7-16(11-20)22-13-14-5-6-14)21(25)23-17-9-18(28-3)12-19(10-17)29-4/h7-12,14,22H,5-6,13H2,1-4H3,(H,23,25)
• InChIKey: KIJWSRJTUJGCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)benzamide
• IUPAC Traditional name: 3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)benzamide
• Synonyms: 3-[(cyclopropylmethyl)amino]-N-(3,5-dimethoxyphenyl)-5-[(dimethylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.338459
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0553465
• LogD (pH = 7.4): 2.0565069
• Log P: 2.0565264
• Molar Refractivity: 118.605 cm^3
• Polarizability: 44.742638 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.05
• LOG S: -5.11
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6