(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide

C13H14ClF3N2O2S — CID 51468554

IUPAC(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)Sc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H14ClF3N2O2S/c1-3-18-12(21)19-11(20)7(2)22-8-4-5-10(14)9(6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H2,18,19,20,21)/t7-/m1/s1
InChIKeyBDPQXJJRCPPBOI-SSDOTTSWSA-N
MW354.78 g/mol
LogP3.69
Rot. Bonds4

About (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide

(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide (PubChem CID 51468554) has the molecular formula C13H14ClF3N2O2S and a molecular weight of 354.78 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
PubChem CID51468554
Molecular FormulaC13H14ClF3N2O2S
Molecular Weight354.78 g/mol
Exact Mass354.04
IUPAC Name(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)Sc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H14ClF3N2O2S/c1-3-18-12(21)19-11(20)7(2)22-8-4-5-10(14)9(6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H2,18,19,20,21)/t7-/m1/s1
InChIKeyBDPQXJJRCPPBOI-SSDOTTSWSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 16514506
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7397770
(2S)-N-(ethylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 94214694
(2R)-N-(5-chloro-2-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7397776
(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7363945
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16514508
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16514513
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
CID 9288919
N-(ethylcarbamoyl)-2-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 56822525
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 7397774
N-(butylcarbamoyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 8789742

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide (CID 51468554) is (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)[C@@H](C)Sc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is BDPQXJJRCPPBOI-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2S/c1-3-18-12(21)19-11(20)7(2)22-8-4-5-10(14)9(6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H2,18,19,20,21)/t7-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide?
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 354.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 51468554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).