(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

C18H17ClF3NO3S — CID 28632182

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C18H17ClF3NO3S/c1-10(27-12-5-7-15(25-2)16(9-12)26-3)17(24)23-14-8-11(18(20,21)22)4-6-13(14)19/h4-10H,1-3H3,(H,23,24)/t10-/m0/s1
InChIKeyNEVQHRBHOSYOSJ-JTQLQIEISA-N
MW419.85 g/mol
LogP5.50
Rot. Bonds6

About (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 28632182) has the molecular formula C18H17ClF3NO3S and a molecular weight of 419.85 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID28632182
Molecular FormulaC18H17ClF3NO3S
Molecular Weight419.85 g/mol
Exact Mass419.06
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C18H17ClF3NO3S/c1-10(27-12-5-7-15(25-2)16(9-12)26-3)17(24)23-14-8-11(18(20,21)22)4-6-13(14)19/h4-10H,1-3H3,(H,23,24)/t10-/m0/s1
InChIKeyNEVQHRBHOSYOSJ-JTQLQIEISA-N
XLogP5.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.85
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386044
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16514508
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190422
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385624
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 28632182) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is NEVQHRBHOSYOSJ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClF3NO3S/c1-10(27-12-5-7-15(25-2)16(9-12)26-3)17(24)23-14-8-11(18(20,21)22)4-6-13(14)19/h4-10H,1-3H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 419.85 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 28632182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).