2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

C18H16ClF3N2O2S — CID 4968943

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H16ClF3N2O2S/c1-10(27-14-6-4-13(5-7-14)23-11(2)25)17(26)24-16-9-12(18(20,21)22)3-8-15(16)19/h3-10H,1-2H3,(H,23,25)(H,24,26)
InChIKeyLUVRSHMOBQMOJM-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.44
Rot. Bonds5

About 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 4968943) has the molecular formula C18H16ClF3N2O2S and a molecular weight of 416.85 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
PubChem CID4968943
Molecular FormulaC18H16ClF3N2O2S
Molecular Weight416.85 g/mol
Exact Mass416.06
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H16ClF3N2O2S/c1-10(27-14-6-4-13(5-7-14)23-11(2)25)17(26)24-16-9-12(18(20,21)22)3-8-15(16)19/h3-10H,1-2H3,(H,23,25)(H,24,26)
InChIKeyLUVRSHMOBQMOJM-UHFFFAOYSA-N
XLogP5.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23100533
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385204
2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-fluorophenyl)propanamide
CID 51235628
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096992
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535491
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (CID 4968943) is 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is CC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is LUVRSHMOBQMOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2S/c1-10(27-14-6-4-13(5-7-14)23-11(2)25)17(26)24-16-9-12(18(20,21)22)3-8-15(16)19/h3-10H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 416.85 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4968943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).