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

• ChemBase ID: 493089
• Molecular Formular: C14H14N6O3S
• Molecular Mass: 346.36436
• Monoisotopic Mass: 346.08480934
• SMILES: S(=O)(=O)(Nc1ccc(Oc2nnn[nH]2)cc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccc(cc1)Oc1nnn[nH]1)NCc1ccccc1
• InChI: InChI=1S/C14H14N6O3S/c21-24(22,15-10-11-4-2-1-3-5-11)18-12-6-8-13(9-7-12)23-14-16-19-20-17-14/h1-9,15,18H,10H2,(H,16,17,19,20)
• InChIKey: VESQFXPESXIBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6578995
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.33045745
• LogD (pH = 7.4): -0.33335856
• Log P: 1.2634803
• Molar Refractivity: 88.9999 cm^3
• Polarizability: 34.05515 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.51
• LOG S: -3.02
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 5