(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide

C18H15ClF3NO2S — CID 7363945

IUPAC(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15ClF3NO2S/c1-10(24)12-4-3-5-13(8-12)23-17(25)11(2)26-14-6-7-16(19)15(9-14)18(20,21)22/h3-9,11H,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyFNZCKVGXEXGJKF-NSHDSACASA-N
MW401.84 g/mol
LogP5.68
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide

(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 7363945) has the molecular formula C18H15ClF3NO2S and a molecular weight of 401.84 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID7363945
Molecular FormulaC18H15ClF3NO2S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15ClF3NO2S/c1-10(24)12-4-3-5-13(8-12)23-17(25)11(2)26-14-6-7-16(19)15(9-14)18(20,21)22/h3-9,11H,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyFNZCKVGXEXGJKF-NSHDSACASA-N
XLogP5.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7397770
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16514508
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
(2R)-N-(5-chloro-2-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7397776
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 7397774
N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 16514506
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
N-(3-acetylphenyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propanamide
CID 51319428
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 51468554
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18904701
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 7363945) is (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is FNZCKVGXEXGJKF-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClF3NO2S/c1-10(24)12-4-3-5-13(8-12)23-17(25)11(2)26-14-6-7-16(19)15(9-14)18(20,21)22/h3-9,11H,1-2H3,(H,23,25)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide?
(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 401.84 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 7363945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).