4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 5328
• Molecular Formular: C17H20N6O3S
• Molecular Mass: 388.4441
• Monoisotopic Mass: 388.13175953
• SMILES: NS(=O)(=O)c1ccc(cc1)Nc1n2c(nc(c1)OC1CCCCC1)ncn2
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1cc(OC2CCCCC2)nc2n1ncn2
• InChI: InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
• InChIKey: RPJIMTALCNCQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
• Synonyms: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99444159; 160968757
• PubChem CID: 11574606

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.758079
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.583854
• LogD (pH = 7.4): 2.5836883
• Log P: 2.583857
• Molar Refractivity: 111.2932 cm^3
• Polarizability: 38.59198 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.86
• LOG S: -4.1
• Solubility (Water): 3.11e-02 g/l

DETAILS

DrugBank - DB07688

Drug information: experimental