[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H19ClN2O4S — CID 7840800

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O4S/c1-13(23)21-15-3-2-4-16(11-15)22-18(24)12-26-19(25)9-10-27-17-7-5-14(20)6-8-17/h2-8,11H,9-10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyOGIFPTJYVOPAQD-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.96
Rot. Bonds8

About [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7840800) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7840800
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClN2O4S/c1-13(23)21-15-3-2-4-16(11-15)22-18(24)12-26-19(25)9-10-27-17-7-5-14(20)6-8-17/h2-8,11H,9-10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyOGIFPTJYVOPAQD-UHFFFAOYSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4057883
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2524577
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 7840800) is [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is CC(=O)Nc1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is OGIFPTJYVOPAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-13(23)21-15-3-2-4-16(11-15)22-18(24)12-26-19(25)9-10-27-17-7-5-14(20)6-8-17/h2-8,11H,9-10,12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 406.89 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7840800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).