1-(2-nitrobenzenesulfonyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxamide

• ChemBase ID: 6393
• Molecular Formular: C14H10N4O5S
• Molecular Mass: 346.318
• Monoisotopic Mass: 346.03719044
• SMILES: O=C(N)c1cc2c(nc1)ccn2S(=O)(=O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)n1ccc2c1cc(cn2)C(=O)N
• InChI: InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)
• InChIKey: USLOIFPDNUDIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrobenzenesulfonyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxamide
• IUPAC Traditional name: 1-(2-nitrobenzenesulfonyl)pyrrolo[3,2-b]pyridine-6-carboxamide
• Synonyms: 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE

Database IDs

• PubChem SID: 162103405
• PubChem CID: 25229537

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9591959
• LogD (pH = 7.4): 0.96017194
• Log P: 0.9601842
• Molar Refractivity: 84.039 cm^3
• Polarizability: 33.15582 Å^3
• Polar Surface Area: 140.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -3.53
• Solubility (Water): 1.03e-01 g/l

DETAILS

DrugBank - DB08791

Drug information: experimental