4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C24H20Cl2N2O4S — CID 18897213

IUPAC4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H20Cl2N2O4S/c25-16-9-10-19(26)20(13-16)28-24(32)23(15-5-2-1-3-6-15)33-18-8-4-7-17(14-18)27-21(29)11-12-22(30)31/h1-10,13-14,23H,11-12H2,(H,27,29)(H,28,32)(H,30,31)
InChIKeyDZTAWKUDOLNYLD-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.27
Rot. Bonds9

About 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897213) has the molecular formula C24H20Cl2N2O4S and a molecular weight of 503.41 g/mol. Its IUPAC name is 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897213
Molecular FormulaC24H20Cl2N2O4S
Molecular Weight503.41 g/mol
Exact Mass502.05
IUPAC Name4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H20Cl2N2O4S/c25-16-9-10-19(26)20(13-16)28-24(32)23(15-5-2-1-3-6-15)33-18-8-4-7-17(14-18)27-21(29)11-12-22(30)31/h1-10,13-14,23H,11-12H2,(H,27,29)(H,28,32)(H,30,31)
InChIKeyDZTAWKUDOLNYLD-UHFFFAOYSA-N
XLogP6.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetamidophenyl)sulfanyl-N-(2,5-dichlorophenyl)-2-phenylacetamide
CID 18901161
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897201
4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18902641
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)-2-phenylacetamide
CID 18902600
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18897265

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18897213) is 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)c1.
What is the InChIKey of 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is DZTAWKUDOLNYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4S/c25-16-9-10-19(26)20(13-16)28-24(32)23(15-5-2-1-3-6-15)33-18-8-4-7-17(14-18)27-21(29)11-12-22(30)31/h1-10,13-14,23H,11-12H2,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 503.41 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).