[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

C19H20ClNO4S — CID 7191781

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO4S/c1-24-16-5-2-4-15(12-16)21-18(22)13-25-19(23)6-3-11-26-17-9-7-14(20)8-10-17/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,21,22)
InChIKeyKHBWKTASUSRHDT-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.40
Rot. Bonds9

About [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7191781) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7191781
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO4S/c1-24-16-5-2-4-15(12-16)21-18(22)13-25-19(23)6-3-11-26-17-9-7-14(20)8-10-17/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,21,22)
InChIKeyKHBWKTASUSRHDT-UHFFFAOYSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
CID 17261857
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4057883
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 18271373

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 7191781) is [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is COc1cccc(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is KHBWKTASUSRHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-24-16-5-2-4-15(12-16)21-18(22)13-25-19(23)6-3-11-26-17-9-7-14(20)8-10-17/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,21,22).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 393.89 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7191781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).