methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate

C13H13ClF3NO3S — CID 29334413

IUPACmethyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3S/c1-7(22-6-11(19)21-2)12(20)18-8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,20)/t7-/m0/s1
InChIKeyVLNRMXINPHLPLN-ZETCQYMHSA-N
MW355.77 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate

methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 29334413) has the molecular formula C13H13ClF3NO3S and a molecular weight of 355.77 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID29334413
Molecular FormulaC13H13ClF3NO3S
Molecular Weight355.77 g/mol
Exact Mass355.03
IUPAC Namemethyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3S/c1-7(22-6-11(19)21-2)12(20)18-8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,20)/t7-/m0/s1
InChIKeyVLNRMXINPHLPLN-ZETCQYMHSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7397770
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyimino-2-methylpropanamide
CID 76926011
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)propanamide
CID 43125796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate (CID 29334413) is methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate is COC(=O)CS[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is VLNRMXINPHLPLN-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13ClF3NO3S/c1-7(22-6-11(19)21-2)12(20)18-8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,20)/t7-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate?
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 355.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 29334413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).