N-benzyl{[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]amino}sulfonamide

• ChemBase ID: 525072
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nn(nn1)CC)c1cc(NS(=O)(=O)NCc2ccccc2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H18N6O2S/c1-2-22-19-16(18-21-22)14-9-6-10-15(11-14)20-25(23,24)17-12-13-7-4-3-5-8-13/h3-11,17,20H,2,12H2,1H3
• InChIKey: KMZSJMPEEHRODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.085247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5501316
• LogD (pH = 7.4): 2.5493236
• Log P: 2.5501418
• Molar Refractivity: 118.352 cm^3
• Polarizability: 37.53305 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -3.91
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5