3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C19H19F3N2O2S — CID 78790855

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C19H19F3N2O2S/c1-11-3-4-13(9-12(11)2)27-8-7-16(25)23-10-17(26)24-15-6-5-14(20)18(21)19(15)22/h3-6,9H,7-8,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVVEWJMAKZVANAV-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.96
Rot. Bonds7

About 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 78790855) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID78790855
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C19H19F3N2O2S/c1-11-3-4-13(9-12(11)2)27-8-7-16(25)23-10-17(26)24-15-6-5-14(20)18(21)19(15)22/h3-6,9H,7-8,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVVEWJMAKZVANAV-UHFFFAOYSA-N
XLogP3.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51146119
3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115628128
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29318046
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 112814079
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352635
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16514536
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7809229
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2527865

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 78790855) is 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is Cc1ccc(SCCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is VVEWJMAKZVANAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-11-3-4-13(9-12(11)2)27-8-7-16(25)23-10-17(26)24-15-6-5-14(20)18(21)19(15)22/h3-6,9H,7-8,10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 396.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 78790855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).