4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid

C13H9ClN2O6S — CID 1079025

IUPAC4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9ClN2O6S/c14-11-5-4-8(13(17)18)6-12(11)23(21,22)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18)
InChIKeyIIJQJWNGBILZCU-UHFFFAOYSA-N
MW356.74 g/mol
LogP2.75
Rot. Bonds5

About 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid

4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid (PubChem CID 1079025) has the molecular formula C13H9ClN2O6S and a molecular weight of 356.74 g/mol. Its IUPAC name is 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid
PubChem CID1079025
Molecular FormulaC13H9ClN2O6S
Molecular Weight356.74 g/mol
Exact Mass355.99
IUPAC Name4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9ClN2O6S/c14-11-5-4-8(13(17)18)6-12(11)23(21,22)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18)
InChIKeyIIJQJWNGBILZCU-UHFFFAOYSA-N
XLogP2.75
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 52.75
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'}

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Related Compounds

2-((4-Chloro-3-nitrophenyl)sulfonyl)anthranilic acid
CID 106350
3-((2-Chlorophenyl)sulfamoyl)benzoic acid
CID 699751
2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoic Acid
CID 2325693
3-[(2-Benzylphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2478708
3-[(2,5-dichlorophenyl)sulfamoyl]benzoic Acid
CID 3406540
4-[(4-chlorophenyl)sulfamoyl]benzoic Acid
CID 3326994
4-Chloro-3-nitro-5-sulphamoylbenzoic acid
CID 89893
3-((4-Chlorophenyl)sulfamoyl)benzoic acid
CID 684906
2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoic Acid
CID 2324377
4-Chloro-3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 793725
3-{[(2-Chlorophenyl)amino]sulfonyl}-4-fluorobenzoic acid
CID 891461
4-Chloro-3-[(2,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 967271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid (CID 1079025) is 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid?
The InChIKey is IIJQJWNGBILZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O6S/c14-11-5-4-8(13(17)18)6-12(11)23(21,22)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18).
What are the key properties of 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid?
4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid has a molecular weight of 356.74 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-nitrophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1079025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).