[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H20ClNO3S — CID 7840960

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H20ClNO3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-24-19(23)10-11-25-16-8-6-15(20)7-9-16/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyCEPPVUWAIOJWNL-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.62
Rot. Bonds7

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

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7840960) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7840960
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H20ClNO3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-24-19(23)10-11-25-16-8-6-15(20)7-9-16/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyCEPPVUWAIOJWNL-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779559
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199775
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 4845389

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 7840960) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is Cc1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is CEPPVUWAIOJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-24-19(23)10-11-25-16-8-6-15(20)7-9-16/h3-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 377.89 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7840960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).