N-(propan-2-yl)-4-{[3-(4H-1,2,4-triazol-4-yl)propyl]sulfamoyl}benzamide

• ChemBase ID: 789336
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCCn1cnnc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NCCCn1cnnc1)C
• InChI: InChI=1S/C15H21N5O3S/c1-12(2)19-15(21)13-4-6-14(7-5-13)24(22,23)18-8-3-9-20-10-16-17-11-20/h4-7,10-12,18H,3,8-9H2,1-2H3,(H,19,21)
• InChIKey: OYYBJAMDHMTKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-{[3-(4H-1,2,4-triazol-4-yl)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-isopropyl-4-{[3-(1,2,4-triazol-4-yl)propyl]sulfamoyl}benzamide
• Synonyms: N-isopropyl-4-({[3-(4H-1,2,4-triazol-4-yl)propyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.898079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3432059
• LogD (pH = 7.4): -0.34413648
• Log P: -0.342913
• Molar Refractivity: 93.2772 cm^3
• Polarizability: 35.08334 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -2.1
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7