2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide

C18H17F3N2O2S — CID 78781372

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-10-3-5-12(6-4-10)22-15(24)9-26-11(2)18(25)23-14-8-7-13(19)16(20)17(14)21/h3-8,11H,9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGHUUWKROJHUNHV-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.11
Rot. Bonds6

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 78781372) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID78781372
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-10-3-5-12(6-4-10)22-15(24)9-26-11(2)18(25)23-14-8-7-13(19)16(20)17(14)21/h3-8,11H,9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGHUUWKROJHUNHV-UHFFFAOYSA-N
XLogP4.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.11
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

N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
(2S)-N-(2,5-dimethylphenyl)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpropanamide
CID 7729734
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535491

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide (CID 78781372) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is GHUUWKROJHUNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-10-3-5-12(6-4-10)22-15(24)9-26-11(2)18(25)23-14-8-7-13(19)16(20)17(14)21/h3-8,11H,9H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 382.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 78781372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).