3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C10H11N3O5S — CID 3092847

IUPAC3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyFPCPYSKJIRSWIG-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.37
Rot. Bonds3

About 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 3092847) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID3092847
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyFPCPYSKJIRSWIG-UHFFFAOYSA-N
XLogP0.37
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 3092847) is 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is FPCPYSKJIRSWIG-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 285.28 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 3092847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).