N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 842189
• Molecular Formular: C14H18N6O3S
• Molecular Mass: 350.39612
• Monoisotopic Mass: 350.11610947
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H18N6O3S/c21-14(15-7-10-24(22,23)20-8-3-4-9-20)12-6-2-1-5-11(12)13-16-18-19-17-13/h1-2,5-6H,3-4,7-10H2,(H,15,21)(H,16,17,18,19)
• InChIKey: GASHWQWPUJLUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342206
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5621759
• LogD (pH = 7.4): -1.9757651
• Log P: -0.3733134
• Molar Refractivity: 100.9514 cm^3
• Polarizability: 34.229137 Å^3
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -3.14
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 5