3-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase ID: 506859
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: S(=O)(=O)(NCc1sc(nc1CC)C)c1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CCc1nc(sc1CNS(=O)(=O)c1cccc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C17H23N3O3S2/c1-5-15-16(24-12(4)20-15)10-18-25(22,23)14-8-6-7-13(9-14)17(21)19-11(2)3/h6-9,11,18H,5,10H2,1-4H3,(H,19,21)
• InChIKey: WYZJTIHDWDEAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl}-N-isopropylbenzamide
• Synonyms: 3-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}sulfonyl)-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1199708
• LogD (pH = 7.4): 2.12
• Log P: 2.121328
• Molar Refractivity: 99.5193 cm^3
• Polarizability: 38.58185 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.15
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6