(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide

C20H21F3N2O3S — CID 1179845

IUPAC(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3S/c1-3-28-15-10-8-14(9-11-15)24-18(26)12-29-13(2)19(27)25-17-7-5-4-6-16(17)20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyBMWCWDDPAPBWFD-ZDUSSCGKSA-N
MW426.46 g/mol
LogP4.80
Rot. Bonds8

About (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide

(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 1179845) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID1179845
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3S/c1-3-28-15-10-8-14(9-11-15)24-18(26)12-29-13(2)19(27)25-17-7-5-4-6-16(17)20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyBMWCWDDPAPBWFD-ZDUSSCGKSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7729755
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 7730463
(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730417
N-(4-ethoxyphenyl)-2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 112798501
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 1412133
(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 26632928
(2S)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 1412115
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731528
(2S)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731527
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730491
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 1412136
N-(4-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide (CID 1179845) is (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide is CCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BMWCWDDPAPBWFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-3-28-15-10-8-14(9-11-15)24-18(26)12-29-13(2)19(27)25-17-7-5-4-6-16(17)20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 426.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 1179845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).