3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide

C20H15ClN2O5S — CID 158898396

IUPAC3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide
SMILESO=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NOc2ccccc2)c1.O=S
InChIInChI=1S/C20H15ClN2O4.OS/c21-14-9-10-18(23-27-16-7-2-1-3-8-16)17(12-14)19(24)22-15-6-4-5-13(11-15)20(25)26;1-2/h1-12,23H,(H,22,24)(H,25,26);
InChIKeyJFCUMWKVSBUIRV-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.36
Rot. Bonds6

About 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide

3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide (PubChem CID 158898396) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide.

Molecular Properties

Compound Name3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide
PubChem CID158898396
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Name3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide
SMILESO=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NOc2ccccc2)c1.O=S
InChIInChI=1S/C20H15ClN2O4.OS/c21-14-9-10-18(23-27-16-7-2-1-3-8-16)17(12-14)19(24)22-15-6-4-5-13(11-15)20(25)26;1-2/h1-12,23H,(H,22,24)(H,25,26);
InChIKeyJFCUMWKVSBUIRV-UHFFFAOYSA-N
XLogP4.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide 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-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen
CID 161363812
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
3-[[2-[(2-phenoxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1369639
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
5-chloro-N-(3-chlorophenyl)-2-hydrazinylbenzamide
CID 55052324
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
3-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674682
5-chloro-2-hydrazinyl-N-(3-methylphenyl)benzamide
CID 62236027
5-chloro-2-iodo-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 55691116
N-[3-(2-aminoethoxy)phenyl]-2,5-dichlorobenzamide
CID 63121176
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
4-[[2-chloro-6-[(4-chlorophenoxy)amino]benzoyl]amino]benzoic acid
CID 23378613

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide?
The IUPAC name of 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide (CID 158898396) is 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide.
What is the SMILES notation for 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide?
The canonical SMILES for 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide is O=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NOc2ccccc2)c1.O=S.
What is the InChIKey of 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide?
The InChIKey is JFCUMWKVSBUIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4.OS/c21-14-9-10-18(23-27-16-7-2-1-3-8-16)17(12-14)19(24)22-15-6-4-5-13(11-15)20(25)26;1-2/h1-12,23H,(H,22,24)(H,25,26);.
What are the key properties of 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide?
3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide has a molecular weight of 430.87 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide is sourced from PubChem (CID 158898396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).