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

C14H12ClN3O5S — CID 70397721

IUPAC4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid
SMILESNN(C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12ClN3O5S/c15-11-6-3-9(7-12(11)24(17,22)23)13(19)18(16)10-4-1-8(2-5-10)14(20)21/h1-7H,16H2,(H,20,21)(H2,17,22,23)
InChIKeyQUNZIYUCKOUXBO-UHFFFAOYSA-N
MW369.79 g/mol
LogP1.21
Rot. Bonds4

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

4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid (PubChem CID 70397721) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid
PubChem CID70397721
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Name4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid
SMILESNN(C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12ClN3O5S/c15-11-6-3-9(7-12(11)24(17,22)23)13(19)18(16)10-4-1-8(2-5-10)14(20)21/h1-7H,16H2,(H,20,21)(H2,17,22,23)
InChIKeyQUNZIYUCKOUXBO-UHFFFAOYSA-N
XLogP1.21
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{[(4-Chlorophenyl)sulfonyl](methyl)amino}benzoic acid
CID 729555
Tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
CID 162715155
4-(4-Chloro-3-phenylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1087378
4-[({4-[(2-Chlorobenzoyl)amino]phenyl}sulfonyl)amino]benzoic acid
CID 1332631
4-[3-(Azepane-1-sulfonyl)-4-chlorobenzamido]benzoic acid
CID 1514712
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
3-[Allyl-(4-fluoro-phenyl)-sulfamoyl]-4-chloro-benzoic acid
CID 2388817
4-({[5-(Anilinocarbonyl)-2,4-dichlorophenyl]sulfonyl}amino)benzoic acid
CID 1266319
4-[2,4-Dichloro-5-(piperidine-1-sulfonyl)benzamido]benzoic acid
CID 15991088
4-[(4-Chlorobenzoyl)-(4-methylphenyl)sulfonylamino]benzoic acid
CID 70685183
4-chloro-3-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)sulfamoyl)benzoic acid
CID 2341165
4-Chloro-3-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
CID 4989560

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid (CID 70397721) is 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid is NN(C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid?
The InChIKey is QUNZIYUCKOUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c15-11-6-3-9(7-12(11)24(17,22)23)13(19)18(16)10-4-1-8(2-5-10)14(20)21/h1-7H,16H2,(H,20,21)(H2,17,22,23).
What are the key properties of 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid?
4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid has a molecular weight of 369.79 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(4-chloro-3-sulfamoylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 70397721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).