3-{[2-(2-amino-1,3-thiazol-4-yl)ethyl]sulfamoyl}-N-ethyl-N-methylbenzamide

• ChemBase ID: 536455
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCCc1nc(sc1)N
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1csc(n1)N)C
• InChI: InChI=1S/C15H20N4O3S2/c1-3-19(2)14(20)11-5-4-6-13(9-11)24(21,22)17-8-7-12-10-23-15(16)18-12/h4-6,9-10,17H,3,7-8H2,1-2H3,(H2,16,18)
• InChIKey: AEVZWMBXFIPUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95584583
• LogD (pH = 7.4): 1.0127604
• Log P: 1.0148276
• Molar Refractivity: 94.9049 cm^3
• Polarizability: 36.230907 Å^3
• Polar Surface Area: 105.39 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: 0.47
• LOG S: -2.29
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 6