2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide

C19H20F3NO3S2 — CID 53328758

IUPAC2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S2/c1-18(2,17(24)23-11-12-27-15-8-4-3-5-9-15)28(25,26)16-10-6-7-14(13-16)19(20,21)22/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyORUDTIQRLQXXJX-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.17
Rot. Bonds7

About 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide

2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 53328758) has the molecular formula C19H20F3NO3S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID53328758
Molecular FormulaC19H20F3NO3S2
Molecular Weight431.50 g/mol
Exact Mass431.08
IUPAC Name2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S2/c1-18(2,17(24)23-11-12-27-15-8-4-3-5-9-15)28(25,26)16-10-6-7-14(13-16)19(20,21)22/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyORUDTIQRLQXXJX-UHFFFAOYSA-N
XLogP4.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178
2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5104442
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 16392441
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
N-benzyl-2-tosylacetamide
CID 6460081
N-benzyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759101
N-{2-[(2-methylbenzyl)thio]ethyl}-3-(phenylthio)propanamide
CID 2176189
N-benzyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2579184
N-[2-(benzylthio)ethyl]-2-[(4-methylphenyl)thio]acetamide
CID 2899613
2-(benzylsulfonyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3269509
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 4547646
N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24817935

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 53328758) is 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is ORUDTIQRLQXXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S2/c1-18(2,17(24)23-11-12-27-15-8-4-3-5-9-15)28(25,26)16-10-6-7-14(13-16)19(20,21)22/h3-10,13H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 431.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 53328758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).