4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 4779
• Molecular Formular: C18H22N6O3S
• Molecular Mass: 402.47068
• Monoisotopic Mass: 402.14740959
• SMILES: c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
• InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
• Synonyms: O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE

Database IDs

• PubChem SID: 99443597; 160968211
• PubChem CID: 4566

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.961516
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8426037
• LogD (pH = 7.4): 2.9489174
• Log P: 2.9792678
• Molar Refractivity: 104.6972 cm^3
• Polarizability: 41.08887 Å^3
• Polar Surface Area: 135.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.29
• LOG S: -4.33
• Solubility (Water): 1.89e-02 g/l

DETAILS

DrugBank - DB07126

Drug information: experimental