[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

C18H18ClNO3S — CID 7821134

IUPAC[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-5-3-4-6-16(12)20-17(21)11-23-18(22)13(2)24-15-9-7-14(19)8-10-15/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyTXICGKXRWPLTAA-ZDUSSCGKSA-N
MW363.87 g/mol
LogP4.31
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821134) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821134
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-5-3-4-6-16(12)20-17(21)11-23-18(22)13(2)24-15-9-7-14(19)8-10-15/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyTXICGKXRWPLTAA-ZDUSSCGKSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821142
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806440
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821134) is [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is Cc1ccccc1NC(=O)COC(=O)[C@H](C)Sc1ccc(Cl)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is TXICGKXRWPLTAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-5-3-4-6-16(12)20-17(21)11-23-18(22)13(2)24-15-9-7-14(19)8-10-15/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 363.87 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).