N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide

• ChemBase ID: 4921
• Molecular Formular: C20H15Cl2N3O4S
• Molecular Mass: 464.3218
• Monoisotopic Mass: 463.01603234
• SMILES: c1cc(cc(c1Cl)S(=O)(=O)Nc1nc2cc(cc(c2o1)c1cc(ccc1)N)OC)Cl
• Canonical SMILES: COc1cc2nc(oc2c(c1)c1cccc(c1)N)NS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
• InChIKey: GAYYMURZGLJDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide
• Synonyms: N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE

Database IDs

• PubChem SID: 160968353; 99443741
• PubChem CID: 6102822

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.577316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.324118
• LogD (pH = 7.4): 3.7219431
• Log P: 4.3604984
• Molar Refractivity: 114.938 cm^3
• Polarizability: 47.070324 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.66
• LOG S: -4.57
• Solubility (Water): 1.24e-02 g/l

DETAILS

DrugBank - DB07270

Drug information: experimental