3-(1H-1,2,3-benzotriazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 787981
• Molecular Formular: C16H16N4O5S
• Molecular Mass: 376.38704
• Monoisotopic Mass: 376.08414063
• SMILES: n1n(c2cc(S(=O)(=O)NCCOC)cc(C(=O)O)c2)c2c(n1)cccc2
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1nnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H16N4O5S/c1-25-7-6-17-26(23,24)13-9-11(16(21)22)8-12(10-13)20-15-5-3-2-4-14(15)18-19-20/h2-5,8-10,17H,6-7H2,1H3,(H,21,22)
• InChIKey: CCAGBPSBRBIKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6001976
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3721531
• LogD (pH = 7.4): -1.8205305
• Log P: 1.5232309
• Molar Refractivity: 94.0867 cm^3
• Polarizability: 37.89364 Å^3
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.29
• LOG S: -3.9
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 6