4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C24H21ClN2O4S — CID 22786389

IUPAC4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O4S/c25-17-6-8-19(9-7-17)27-24(31)23(16-4-2-1-3-5-16)32-20-12-10-18(11-13-20)26-21(28)14-15-22(29)30/h1-13,23H,14-15H2,(H,26,28)(H,27,31)(H,29,30)
InChIKeyBABFRPXUMJREOA-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.62
Rot. Bonds9

About 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786389) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786389
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O4S/c25-17-6-8-19(9-7-17)27-24(31)23(16-4-2-1-3-5-16)32-20-12-10-18(11-13-20)26-21(28)14-15-22(29)30/h1-13,23H,14-15H2,(H,26,28)(H,27,31)(H,29,30)
InChIKeyBABFRPXUMJREOA-UHFFFAOYSA-N
XLogP5.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786408
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 21169890
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 19713319
4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785130
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785128
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
CID 15943018
N-(4-chlorophenyl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906050

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22786389) is 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is BABFRPXUMJREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c25-17-6-8-19(9-7-17)27-24(31)23(16-4-2-1-3-5-16)32-20-12-10-18(11-13-20)26-21(28)14-15-22(29)30/h1-13,23H,14-15H2,(H,26,28)(H,27,31)(H,29,30).
What are the key properties of 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 468.96 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).