2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C28H20ClFN2O4S — CID 18904368

IUPAC2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C28H20ClFN2O4S/c29-24-14-13-21(16-23(24)28(35)36)32-27(34)25(17-5-2-1-3-6-17)37-22-8-4-7-20(15-22)31-26(33)18-9-11-19(30)12-10-18/h1-16,25H,(H,31,33)(H,32,34)(H,35,36)
InChIKeyHYDHURATQHDEIJ-UHFFFAOYSA-N
MW535.00 g/mol
LogP6.90
Rot. Bonds8

About 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 18904368) has the molecular formula C28H20ClFN2O4S and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID18904368
Molecular FormulaC28H20ClFN2O4S
Molecular Weight535.00 g/mol
Exact Mass534.08
IUPAC Name2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C28H20ClFN2O4S/c29-24-14-13-21(16-23(24)28(35)36)32-27(34)25(17-5-2-1-3-6-17)37-22-8-4-7-20(15-22)31-26(33)18-9-11-19(30)12-10-18/h1-16,25H,(H,31,33)(H,32,34)(H,35,36)
InChIKeyHYDHURATQHDEIJ-UHFFFAOYSA-N
XLogP6.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid with MolForge

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Related Compounds

N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
4-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18904315
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 18904368) is 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is HYDHURATQHDEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN2O4S/c29-24-14-13-21(16-23(24)28(35)36)32-27(34)25(17-5-2-1-3-6-17)37-22-8-4-7-20(15-22)31-26(33)18-9-11-19(30)12-10-18/h1-16,25H,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 535.00 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 18904368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).