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

• ChemBase ID: 5326
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: O=S(=O)(N)c1ccc(cc1)Nc1n2ncnc2nc(c1)NC1CCCCC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2
• InChI: InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
• InChIKey: VPOGRVWIIVMWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968755; 99444157
• PubChem CID: 23586146

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7589245
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.214259
• LogD (pH = 7.4): 2.2141373
• Log P: 2.2143064
• Molar Refractivity: 115.0238 cm^3
• Polarizability: 39.029087 Å^3
• Polar Surface Area: 127.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.21
• Solubility (Water): 2.40e-02 g/l

DETAILS

DrugBank - DB07686

Drug information: experimental