N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C19H18ClF3N2O2S — CID 4535491

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C19H18ClF3N2O2S/c1-11-3-6-14(7-4-11)24-17(26)10-28-12(2)18(27)25-16-9-13(19(21,22)23)5-8-15(16)20/h3-9,12H,10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFKYNFKJXSBCTMV-UHFFFAOYSA-N
MW430.88 g/mol
LogP5.37
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 4535491) has the molecular formula C19H18ClF3N2O2S and a molecular weight of 430.88 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID4535491
Molecular FormulaC19H18ClF3N2O2S
Molecular Weight430.88 g/mol
Exact Mass430.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C19H18ClF3N2O2S/c1-11-3-6-14(7-4-11)24-17(26)10-28-12(2)18(27)25-16-9-13(19(21,22)23)5-8-15(16)20/h3-9,12H,10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFKYNFKJXSBCTMV-UHFFFAOYSA-N
XLogP5.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide
CID 55669871
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281
2-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588758
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
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 1019991
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 78781372
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)acetamide
CID 112779384
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 4535491) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is FKYNFKJXSBCTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2S/c1-11-3-6-14(7-4-11)24-17(26)10-28-12(2)18(27)25-16-9-13(19(21,22)23)5-8-15(16)20/h3-9,12H,10H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 430.88 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 4535491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).