N-(3-methyl-5-{2-[(pyridin-4-yl)amino]ethoxy}phenyl)benzenesulfonamide

• ChemBase ID: 5574
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: n1ccc(cc1)NCCOc1cc(cc(c1)C)NS(=O)(=O)c1ccccc1
• Canonical SMILES: Cc1cc(OCCNc2ccncc2)cc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)
• InChIKey: MPTWCWHNLVMCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-5-{2-[(pyridin-4-yl)amino]ethoxy}phenyl)benzenesulfonamide
• IUPAC Traditional name: N-{3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl}benzenesulfonamide
• Synonyms: N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160969002; 99444415
• PubChem CID: 448955; 448956

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.679665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8876519
• LogD (pH = 7.4): 1.8603315
• Log P: 1.8395278
• Molar Refractivity: 106.5205 cm^3
• Polarizability: 41.143066 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -5.87
• Solubility (Water): 5.72e-04 g/l

DETAILS

DrugBank - DB07944

Drug information: experimental