[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C18H17Cl2NO3S — CID 7806685

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)[C@H](C)Sc2ccccc2)c1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11-8-9-14(19)17(16(11)20)21-15(22)10-24-18(23)12(2)25-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyKMLBFRWQVSPOPP-LBPRGKRZSA-N
MW398.31 g/mol
LogP4.96
Rot. Bonds6

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806685) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806685
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)[C@H](C)Sc2ccccc2)c1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11-8-9-14(19)17(16(11)20)21-15(22)10-24-18(23)12(2)25-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyKMLBFRWQVSPOPP-LBPRGKRZSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.96
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-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611350
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507950
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2349915
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806685) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is Cc1ccc(Cl)c(NC(=O)COC(=O)[C@H](C)Sc2ccccc2)c1Cl.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is KMLBFRWQVSPOPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-11-8-9-14(19)17(16(11)20)21-15(22)10-24-18(23)12(2)25-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 398.31 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).