3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 3984
• Molecular Formular: C10H11N3O5S
• Molecular Mass: 285.27644
• Monoisotopic Mass: 285.04194147
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)CCC2)c([N+](=O)[O-])c1)N
• Canonical SMILES: O=C1CCCN1c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)
• InChIKey: FPCPYSKJIRSWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide

Database IDs

• PubChem SID: 46505576; 160967419
• PubChem CID: 3092847

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.780935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15197997
• LogD (pH = 7.4): -0.15355666
• Log P: -0.15195982
• Molar Refractivity: 66.4148 cm^3
• Polarizability: 25.516493 Å^3
• Polar Surface Area: 126.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.32
• LOG S: -2.65
• Solubility (Water): 6.34e-01 g/l

DETAILS

DrugBank - DB04394

Drug information: experimental