1-(2-aminoethyl)-N-[2-(4-chlorobenzenesulfonamido)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 654266
• Molecular Formular: C13H17ClN6O3S
• Molecular Mass: 372.83048
• Monoisotopic Mass: 372.07713711
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN6O3S/c14-10-1-3-11(4-2-10)24(22,23)17-7-6-16-13(21)12-9-20(8-5-15)19-18-12/h1-4,9,17H,5-8,15H2,(H,16,21)
• InChIKey: OSHWCRZLHCEGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(4-chlorobenzenesulfonamido)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(4-chlorobenzenesulfonamido)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3280945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0768285
• LogD (pH = 7.4): -2.2075748
• Log P: -0.621864
• Molar Refractivity: 100.8197 cm^3
• Polarizability: 34.833565 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.31
• LOG S: -2.96
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 7