4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid

C14H11ClN4O7S — CID 86743843

IUPAC4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid
SMILESNN(C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN4O7S/c15-9-3-1-7(6-12(9)27(17,25)26)13(20)18(16)10-4-2-8(14(21)22)5-11(10)19(23)24/h1-6H,16H2,(H,21,22)(H2,17,25,26)
InChIKeyPROWOAXUHUCPJB-UHFFFAOYSA-N
MW414.78 g/mol
LogP1.11
Rot. Bonds5

About 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid

4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid (PubChem CID 86743843) has the molecular formula C14H11ClN4O7S and a molecular weight of 414.78 g/mol. Its IUPAC name is 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid
PubChem CID86743843
Molecular FormulaC14H11ClN4O7S
Molecular Weight414.78 g/mol
Exact Mass414.00
IUPAC Name4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid
SMILESNN(C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN4O7S/c15-9-3-1-7(6-12(9)27(17,25)26)13(20)18(16)10-4-2-8(14(21)22)5-11(10)19(23)24/h1-6H,16H2,(H,21,22)(H2,17,25,26)
InChIKeyPROWOAXUHUCPJB-UHFFFAOYSA-N
XLogP1.11
TPSA186.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Chloro-3-(2-nitro-phenylcarbamoyl)-benzenesulfonylamino]-benzoic acid
CID 2876236
Methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate
CID 19858112
4-[(4-Chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid
CID 19858132
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 19858165
4-[(4-Chloro-3-sulfamoylbenzoyl)-hydrazinylamino]benzoic acid
CID 19858166
4-(p-Chloroanilino)-3-nitro-5-sulphamyl-benzoic acid
CID 21506081
4-Chloro-5-(2-acetamidophenylsulfamoyl)-3-nitrobenzoic acid
CID 21558937
4-[Amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid
CID 70397721
4-methoxycarbonyl-2-nitro-N-(4'-chloro-3'-sulfamoylbenzoyl)phenylhydrazine
CID 86743844
2-amino-4-methoxycarbonyl-N-(4'-chloro-3'-sulfamoylbenzoyl)phenylhydrazine
CID 86743845
3-Amino-4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid
CID 145808297
4-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoic acid
CID 44176229

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid (CID 86743843) is 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid is NN(C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid?
The InChIKey is PROWOAXUHUCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O7S/c15-9-3-1-7(6-12(9)27(17,25)26)13(20)18(16)10-4-2-8(14(21)22)5-11(10)19(23)24/h1-6H,16H2,(H,21,22)(H2,17,25,26).
What are the key properties of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid?
4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid has a molecular weight of 414.78 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 86743843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).