4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C21H23ClN2O6S — CID 22786274

IUPAC4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C21H23ClN2O6S/c1-12(21(28)24-16-10-15(22)17(29-2)11-18(16)30-3)31-14-6-4-13(5-7-14)23-19(25)8-9-20(26)27/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyCJSHCTUWXRURRH-UHFFFAOYSA-N
MW466.94 g/mol
LogP4.28
Rot. Bonds10

About 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786274) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786274
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C21H23ClN2O6S/c1-12(21(28)24-16-10-15(22)17(29-2)11-18(16)30-3)31-14-6-4-13(5-7-14)23-19(25)8-9-20(26)27/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyCJSHCTUWXRURRH-UHFFFAOYSA-N
XLogP4.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23096005
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 23100140
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786254
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187487
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 22786274) is 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is COc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)CCC(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is CJSHCTUWXRURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-12(21(28)24-16-10-15(22)17(29-2)11-18(16)30-3)31-14-6-4-13(5-7-14)23-19(25)8-9-20(26)27/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 466.94 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).