N-(3-methylbutyl)-3-[(2-oxopiperidin-3-yl)sulfamoyl]benzamide

• ChemBase ID: 586702
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(NC1C(=O)NCCC1)c1cc(C(=O)NCCC(C)C)ccc1
• Canonical SMILES: CC(CCNC(=O)c1cccc(c1)S(=O)(=O)NC1CCCNC1=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-12(2)8-10-19-16(21)13-5-3-6-14(11-13)25(23,24)20-15-7-4-9-18-17(15)22/h3,5-6,11-12,15,20H,4,7-10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: ZZVKMEVWZQDRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-3-[(2-oxopiperidin-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(3-methylbutyl)-3-[(2-oxopiperidin-3-yl)sulfamoyl]benzamide
• Synonyms: N-(3-methylbutyl)-3-{[(2-oxopiperidin-3-yl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.00064
• LogD (pH = 7.4): 0.99927974
• Log P: 1.0006577
• Molar Refractivity: 95.5997 cm^3
• Polarizability: 37.38587 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -2.24
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6