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

C18H17F3N2O2S — CID 51146119

IUPAC3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-11-2-4-12(5-3-11)26-9-8-15(24)22-10-16(25)23-14-7-6-13(19)17(20)18(14)21/h2-7H,8-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyFXZJRIBDHFNYJB-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.65
Rot. Bonds7

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

3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 51146119) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID51146119
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-11-2-4-12(5-3-11)26-9-8-15(24)22-10-16(25)23-14-7-6-13(19)17(20)18(14)21/h2-7H,8-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyFXZJRIBDHFNYJB-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.65
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-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 78790855
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561
2-[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197603
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29318046
3-(4-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)propanamide
CID 114618833
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 27812929
3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353
2-(cyclopropylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 9461038
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8709895

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 51146119) is 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is Cc1ccc(SCCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is FXZJRIBDHFNYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-11-2-4-12(5-3-11)26-9-8-15(24)22-10-16(25)23-14-7-6-13(19)17(20)18(14)21/h2-7H,8-10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 382.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 51146119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).