3-(tert-butylsulfamoyl)-N-[(1-methylpiperidin-3-yl)methyl]-5-[(thiophen-3-ylmethyl)amino]benzamide

• ChemBase ID: 344890
• Molecular Formular: C23H34N4O3S2
• Molecular Mass: 478.67106
• Monoisotopic Mass: 478.20723297
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)C)cc(c1)NCc1cscc1)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(NCc2ccsc2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C23H34N4O3S2/c1-23(2,3)26-32(29,30)21-11-19(10-20(12-21)24-14-18-7-9-31-16-18)22(28)25-13-17-6-5-8-27(4)15-17/h7,9-12,16-17,24,26H,5-6,8,13-15H2,1-4H3,(H,25,28)
• InChIKey: ODOLHGJMLPIWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfamoyl)-N-[(1-methylpiperidin-3-yl)methyl]-5-[(thiophen-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: 3-(tert-butylsulfamoyl)-N-[(1-methylpiperidin-3-yl)methyl]-5-[(thiophen-3-ylmethyl)amino]benzamide
• Synonyms: 3-[(tert-butylamino)sulfonyl]-N-[(1-methyl-3-piperidinyl)methyl]-5-[(3-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968521
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7039213
• LogD (pH = 7.4): 0.9364501
• Log P: 2.146715
• Molar Refractivity: 132.9758 cm^3
• Polarizability: 50.728867 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.98
• LOG S: -4.98
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8