1-[2-(4-methoxybenzenesulfonamido)ethyl]-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 454442
• Molecular Formular: C19H21N5O5S
• Molecular Mass: 431.46554
• Monoisotopic Mass: 431.1263398
• SMILES: c1(nnn(c1)CCNS(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H21N5O5S/c1-28-14-7-9-15(10-8-14)30(26,27)20-11-12-24-13-17(22-23-24)19(25)21-16-5-3-4-6-18(16)29-2/h3-10,13,20H,11-12H2,1-2H3,(H,21,25)
• InChIKey: XUCALINGXBQERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.386254
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8140452
• LogD (pH = 7.4): 1.8136495
• Log P: 1.8140503
• Molar Refractivity: 122.5499 cm^3
• Polarizability: 42.559155 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 1.23
• LOG S: -3.8
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 6