(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C17H16F3NO2S — CID 40753519

IUPAC(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2S/c1-12(24-11-13-5-3-2-4-6-13)16(22)21-14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyAHGHGJNRNZHDHD-LBPRGKRZSA-N
MW355.38 g/mol
LogP4.85
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide

(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 40753519) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID40753519
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2S/c1-12(24-11-13-5-3-2-4-6-13)16(22)21-14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyAHGHGJNRNZHDHD-LBPRGKRZSA-N
XLogP4.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520
(2R)-2-phenyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 7957205
(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
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(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
2-benzylsulfanyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 17297277
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915
(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 52646335
(2S)-2-benzylsulfanyl-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 1007969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 40753519) is (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is AHGHGJNRNZHDHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-12(24-11-13-5-3-2-4-6-13)16(22)21-14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 355.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 40753519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).