(2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide

• ChemBase ID: 5211
• Molecular Formular: C19H15N5O3S2
• Molecular Mass: 425.4841
• Monoisotopic Mass: 425.06163137
• SMILES: O=C(Nc1ccncc1)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
• Canonical SMILES: O=C([C@H](c1ccccc1)NS(=O)(=O)c1cccc2c1nsn2)Nc1ccncc1
• InChI: InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1
• InChIKey: ADRNPUSZBRQDBG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide
• IUPAC Traditional name: (2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide
• Synonyms: (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

Database IDs

• PubChem SID: 99444039; 160968640
• PubChem CID: 16214776

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.635871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2640905
• LogD (pH = 7.4): 2.398742
• Log P: 2.5776238
• Molar Refractivity: 110.1579 cm^3
• Polarizability: 43.273006 Å^3
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.97
• LOG S: -4.27
• Solubility (Water): 2.26e-02 g/l

DETAILS

DrugBank - DB07568

Drug information: experimental