3-[(4-nitrophenyl)sulfonylamino]benzoic acid

C13H10N2O6S — CID 7938678

IUPAC3-[(4-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O6S/c16-13(17)9-2-1-3-10(8-9)14-22(20,21)12-6-4-11(5-7-12)15(18)19/h1-8,14H,(H,16,17)
InChIKeyZHVUPYFYOFHVSL-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.09
Rot. Bonds5

About 3-[(4-nitrophenyl)sulfonylamino]benzoic acid

3-[(4-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 7938678) has the molecular formula C13H10N2O6S and a molecular weight of 322.30 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID7938678
Molecular FormulaC13H10N2O6S
Molecular Weight322.30 g/mol
Exact Mass322.03
IUPAC Name3-[(4-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O6S/c16-13(17)9-2-1-3-10(8-9)14-22(20,21)12-6-4-11(5-7-12)15(18)19/h1-8,14H,(H,16,17)
InChIKeyZHVUPYFYOFHVSL-UHFFFAOYSA-N
XLogP2.09
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
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'}

Analyze 3-[(4-nitrophenyl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 3761371
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
N-[3-[(4-nitrophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540750
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid
CID 673258
3-(benzenesulfonamido)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 19062366

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]benzoic acid (CID 7938678) is 3-[(4-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(4-nitrophenyl)sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[(4-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is ZHVUPYFYOFHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6S/c16-13(17)9-2-1-3-10(8-9)14-22(20,21)12-6-4-11(5-7-12)15(18)19/h1-8,14H,(H,16,17).
What are the key properties of 3-[(4-nitrophenyl)sulfonylamino]benzoic acid?
3-[(4-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 322.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 7938678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).