2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid

C13H16ClNO4S — CID 105353137

IUPAC2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)Nc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-3-11(13(17)18)20-7-12(16)15-8-4-5-10(19-2)9(14)6-8/h4-6,11H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMBASPXOHLDHRTG-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid

2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105353137) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105353137
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)Nc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-3-11(13(17)18)20-7-12(16)15-8-4-5-10(19-2)9(14)6-8/h4-6,11H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMBASPXOHLDHRTG-UHFFFAOYSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730491
(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639801
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 28631688

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 105353137) is 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid is CCC(SCC(=O)Nc1ccc(OC)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is MBASPXOHLDHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-3-11(13(17)18)20-7-12(16)15-8-4-5-10(19-2)9(14)6-8/h4-6,11H,3,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).