4-sulfamoyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

• ChemBase ID: 521352
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2nc3c(s2)CCCC3)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H19N3O3S2/c1-10(16-19-13-4-2-3-5-14(13)23-16)18-15(20)11-6-8-12(9-7-11)24(17,21)22/h6-10H,2-5H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: AWTJMHBSILPJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-sulfamoyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• Synonyms: 4-(aminosulfonyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1370306
• LogD (pH = 7.4): 2.1363068
• Log P: 2.1373992
• Molar Refractivity: 92.8294 cm^3
• Polarizability: 36.03966 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4