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

• ChemBase ID: 459309
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(NC1c2nc(sc2CCC1)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H21N3O3S2/c1-11-18-16-14(8-5-9-15(16)24-11)19-25(22,23)13-7-4-6-12(10-13)17(21)20(2)3/h4,6-7,10,14,19H,5,8-9H2,1-3H3
• InChIKey: GMYMKZCEKRGGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N,N-dimethyl-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)sulfamoyl]benzamide
• Synonyms: N,N-dimethyl-3-{[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.852316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9595679
• LogD (pH = 7.4): 1.9607812
• Log P: 1.9621692
• Molar Refractivity: 97.9189 cm^3
• Polarizability: 37.86823 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -3.05
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3