4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid

C11H11N3O7S — CID 168718684

IUPAC4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
SMILESNS(=O)(=O)C1CC(=O)N(c2cc([N+](=O)[O-])ccc2C(=O)O)C1
InChIInChI=1S/C11H11N3O7S/c12-22(20,21)7-4-10(15)13(5-7)9-3-6(14(18)19)1-2-8(9)11(16)17/h1-3,7H,4-5H2,(H,16,17)(H2,12,20,21)
InChIKeyROYLFFYSYCWLHF-UHFFFAOYSA-N
MW329.29 g/mol
LogP-0.31
Rot. Bonds4

About 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid

4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid (PubChem CID 168718684) has the molecular formula C11H11N3O7S and a molecular weight of 329.29 g/mol. Its IUPAC name is 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
PubChem CID168718684
Molecular FormulaC11H11N3O7S
Molecular Weight329.29 g/mol
Exact Mass329.03
IUPAC Name4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
SMILESNS(=O)(=O)C1CC(=O)N(c2cc([N+](=O)[O-])ccc2C(=O)O)C1
InChIInChI=1S/C11H11N3O7S/c12-22(20,21)7-4-10(15)13(5-7)9-3-6(14(18)19)1-2-8(9)11(16)17/h1-3,7H,4-5H2,(H,16,17)(H2,12,20,21)
InChIKeyROYLFFYSYCWLHF-UHFFFAOYSA-N
XLogP-0.31
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)terephthalic acid
CID 168718651
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168717675
2-nitro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718770
1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717383
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645
2,4-difluoro-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718624
3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
CID 168718964
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
1-(2-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid (CID 168718684) is 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid is NS(=O)(=O)C1CC(=O)N(c2cc([N+](=O)[O-])ccc2C(=O)O)C1.
What is the InChIKey of 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid?
The InChIKey is ROYLFFYSYCWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7S/c12-22(20,21)7-4-10(15)13(5-7)9-3-6(14(18)19)1-2-8(9)11(16)17/h1-3,7H,4-5H2,(H,16,17)(H2,12,20,21).
What are the key properties of 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid?
4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid has a molecular weight of 329.29 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168718684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).