(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

C18H17ClF3NO2S — CID 26632928

IUPAC(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](SCCOc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H17ClF3NO2S/c1-12(26-11-10-25-14-8-6-13(19)7-9-14)17(24)23-16-5-3-2-4-15(16)18(20,21)22/h2-9,12H,10-11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyKEKUBVWEJZPAQK-LBPRGKRZSA-N
MW403.85 g/mol
LogP5.50
Rot. Bonds7

About (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 26632928) has the molecular formula C18H17ClF3NO2S and a molecular weight of 403.85 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID26632928
Molecular FormulaC18H17ClF3NO2S
Molecular Weight403.85 g/mol
Exact Mass403.06
IUPAC Name(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](SCCOc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H17ClF3NO2S/c1-12(26-11-10-25-14-8-6-13(19)7-9-14)17(24)23-16-5-3-2-4-15(16)18(20,21)22/h2-9,12H,10-11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyKEKUBVWEJZPAQK-LBPRGKRZSA-N
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 108789991
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1179845
2-(4-chlorophenoxy)ethyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9252465
N-(5-chloro-2-methylphenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]propanamide
CID 55436710
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
(2R)-2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 41259550
(2S)-N-(3-chloro-2-methylphenyl)-2-[2-(4-cyanophenoxy)ethylsulfanyl]propanamide
CID 26636473
N-(3-chloro-2-methylphenyl)-2-[2-(4-cyanophenoxy)ethylsulfanyl]propanamide
CID 46634146
N-phenyl-2-[2-(4-propoxyphenoxy)ethylsulfanyl]propanamide
CID 43041762
2-(4-chloroanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51242458
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-chlorophenoxy)propanoate
CID 3253397
2-(4-methoxyphenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46772610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 26632928) is (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is C[C@H](SCCOc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KEKUBVWEJZPAQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClF3NO2S/c1-12(26-11-10-25-14-8-6-13(19)7-9-14)17(24)23-16-5-3-2-4-15(16)18(20,21)22/h2-9,12H,10-11H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 403.85 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 26632928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).