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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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).