2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

C22H16ClFN2O4S — CID 23095251

IUPAC2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C22H16ClFN2O4S/c23-19-10-7-16(11-18(19)22(29)30)25-20(27)12-31-17-8-5-15(6-9-17)26-21(28)13-1-3-14(24)4-2-13/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30)
InChIKeyUIWKYOLMVIXVBD-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.16
Rot. Bonds7

About 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 23095251) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID23095251
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC Name2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C22H16ClFN2O4S/c23-19-10-7-16(11-18(19)22(29)30)25-20(27)12-31-17-8-5-15(6-9-17)26-21(28)13-1-3-14(24)4-2-13/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30)
InChIKeyUIWKYOLMVIXVBD-UHFFFAOYSA-N
XLogP5.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 60748503
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 22781220
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19310617
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098202
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23095274
N-(4-acetylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2194131
4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095254
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
4-fluoro-N-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 18904222
5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 21385090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 23095251) is 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is UIWKYOLMVIXVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c23-19-10-7-16(11-18(19)22(29)30)25-20(27)12-31-17-8-5-15(6-9-17)26-21(28)13-1-3-14(24)4-2-13/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 458.90 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 23095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).