[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C18H18ClNO3S — CID 7806673

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](C)Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClNO3S/c1-12-8-9-16(15(19)10-12)20-17(21)11-23-18(22)13(2)24-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyDMGCXPSIFVCOIW-CYBMUJFWSA-N
MW363.87 g/mol
LogP4.31
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806673) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806673
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](C)Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClNO3S/c1-12-8-9-16(15(19)10-12)20-17(21)11-23-18(22)13(2)24-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyDMGCXPSIFVCOIW-CYBMUJFWSA-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-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806673) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is Cc1ccc(NC(=O)COC(=O)[C@@H](C)Sc2ccccc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is DMGCXPSIFVCOIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-8-9-16(15(19)10-12)20-17(21)11-23-18(22)13(2)24-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate 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-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).