N-methyl-4-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}benzene-1-sulfonamide

• ChemBase ID: 596121
• Molecular Formular: C17H15N7O2S
• Molecular Mass: 381.4117
• Monoisotopic Mass: 381.10079376
• SMILES: S(=O)(=O)(c1ccc(c2n(c3cc(n4nnnc4)ccc3)ccn2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H15N7O2S/c1-18-27(25,26)16-7-5-13(6-8-16)17-19-9-10-23(17)14-3-2-4-15(11-14)24-12-20-21-22-24/h2-12,18H,1H3
• InChIKey: LRVTWCWCACHREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]imidazol-2-yl}benzenesulfonamide
• Synonyms: N-methyl-4-{1-[3-(1H-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.037282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2565055
• LogD (pH = 7.4): 1.619054
• Log P: 1.6283118
• Molar Refractivity: 123.0975 cm^3
• Polarizability: 40.124474 Å^3
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.12
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 4