3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 5872
• Molecular Formular: C18H22N6O3S
• Molecular Mass: 402.47068
• Monoisotopic Mass: 402.14740959
• SMILES: c1(Nc2cc(ccc2)S(=O)(=O)N)nc(OCC2CCCCC2)c2nc[nH]c2n1
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
• InChIKey: BKDUVKJYBJDZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
• Synonyms: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160969299; 99444719
• PubChem CID: 447655

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947183
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8423517
• LogD (pH = 7.4): 2.9485211
• Log P: 2.9792678
• Molar Refractivity: 104.6972 cm^3
• Polarizability: 41.089516 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: -4.31
• Solubility (Water): 1.97e-02 g/l

DETAILS

DrugBank - DB08248

Drug information: experimental