2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid

C15H11ClFN3O4 — CID 11544848

IUPAC2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid
SMILESNc1cc(NC(=O)NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H11ClFN3O4/c16-11-5-7(17)1-3-9(11)13(21)20-15(24)19-8-2-4-10(14(22)23)12(18)6-8/h1-6H,18H2,(H,22,23)(H2,19,20,21,24)
InChIKeySFZAYPRJKCBSPL-UHFFFAOYSA-N
MW351.72 g/mol
LogP2.72
Rot. Bonds3

About 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid

2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid (PubChem CID 11544848) has the molecular formula C15H11ClFN3O4 and a molecular weight of 351.72 g/mol. Its IUPAC name is 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid
PubChem CID11544848
Molecular FormulaC15H11ClFN3O4
Molecular Weight351.72 g/mol
Exact Mass351.04
IUPAC Name2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid
SMILESNc1cc(NC(=O)NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H11ClFN3O4/c16-11-5-7(17)1-3-9(11)13(21)20-15(24)19-8-2-4-10(14(22)23)12(18)6-8/h1-6H,18H2,(H,22,23)(H2,19,20,21,24)
InChIKeySFZAYPRJKCBSPL-UHFFFAOYSA-N
XLogP2.72
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3,4-dihydroxyphenyl)carbamoyl]-4-fluorobenzamide
CID 11681381
2-amino-4-(2-chloro-5-fluoroanilino)benzoic acid
CID 107531021
3-chloro-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid
CID 11617637
2-chloro-4-fluoro-N-(1,2,3,4-tetrahydroquinolin-7-ylcarbamoyl)benzamide
CID 11530352
4-amino-2-[(2-chloro-4-fluorobenzoyl)amino]benzoic acid
CID 63116238
N-[4-amino-3-(trifluoromethyl)phenyl]-2-chloro-4-fluorobenzamide
CID 16776516
2-chloro-4-[(4-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 107013493
2-chloro-N-[[3,5-dichloro-4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]carbamoyl]-4-fluorobenzamide
CID 88660588
4-amino-2-chloro-N-(4-fluorophenyl)benzamide
CID 16787993
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
4-[(4-amino-2-fluorobenzoyl)amino]-2-chlorobenzoic acid
CID 103869409
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid (CID 11544848) is 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid is Nc1cc(NC(=O)NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid?
The InChIKey is SFZAYPRJKCBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O4/c16-11-5-7(17)1-3-9(11)13(21)20-15(24)19-8-2-4-10(14(22)23)12(18)6-8/h1-6H,18H2,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid?
2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid has a molecular weight of 351.72 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 11544848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).