4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid

C15H9ClF3NO3S — CID 45341431

IUPAC4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3NO3S/c16-9-3-6-11(14(22)23)12(7-9)20-13(21)8-1-4-10(5-2-8)24-15(17,18)19/h1-7H,(H,20,21)(H,22,23)
InChIKeyJTXWMLGNYQSZPC-UHFFFAOYSA-N
MW375.76 g/mol
LogP4.90
Rot. Bonds4

About 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid

4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid (PubChem CID 45341431) has the molecular formula C15H9ClF3NO3S and a molecular weight of 375.76 g/mol. Its IUPAC name is 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
PubChem CID45341431
Molecular FormulaC15H9ClF3NO3S
Molecular Weight375.76 g/mol
Exact Mass374.99
IUPAC Name4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3NO3S/c16-9-3-6-11(14(22)23)12(7-9)20-13(21)8-1-4-10(5-2-8)24-15(17,18)19/h1-7H,(H,20,21)(H,22,23)
InChIKeyJTXWMLGNYQSZPC-UHFFFAOYSA-N
XLogP4.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(3,4-dichlorobenzoyl)amino]benzoic acid
CID 10382905
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
4-chloro-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702304
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
4-chloro-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]benzoic acid
CID 17172152
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
4-[(5-chloro-2-methylphenyl)carbamoyl]benzoic acid
CID 43386540
4-chloro-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674641
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-chloro-2-(pyridine-3-carbonylamino)benzoic acid
CID 16772480
2-[(5-bromothiophene-3-carbonyl)amino]-4-chlorobenzoic acid
CID 43354294

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid (CID 45341431) is 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
The InChIKey is JTXWMLGNYQSZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO3S/c16-9-3-6-11(14(22)23)12(7-9)20-13(21)8-1-4-10(5-2-8)24-15(17,18)19/h1-7H,(H,20,21)(H,22,23).
What are the key properties of 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid?
4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid has a molecular weight of 375.76 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 45341431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).