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

• ChemBase ID: 5325
• Molecular Formular: C18H22N6O3S
• Molecular Mass: 402.47068
• Monoisotopic Mass: 402.14740959
• SMILES: O=S(=O)(N)c1ccc(cc1)Nc1n2c(nc(c1)OCC1CCCCC1)ncn2
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1cc(OCC2CCCCC2)nc2n1ncn2
• InChI: InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
• InChIKey: NMAZGYDYIYLSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968754; 99444156
• PubChem CID: 23586145

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7580805
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8988667
• LogD (pH = 7.4): 2.898701
• Log P: 2.8988698
• Molar Refractivity: 116.024 cm^3
• Polarizability: 40.42312 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.31
• LOG S: -4.49
• Solubility (Water): 1.31e-02 g/l

DETAILS

DrugBank - DB07685

Drug information: experimental