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

C17H24F3NO3S2 — CID 53328757

IUPACN-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO3S2/c1-15(2,3)25-10-9-21-14(22)16(4,5)26(23,24)13-8-6-7-12(11-13)17(18,19)20/h6-8,11H,9-10H2,1-5H3,(H,21,22)
InChIKeyYSPQYBJIXJIYHJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.91
Rot. Bonds6

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

N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 53328757) has the molecular formula C17H24F3NO3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID53328757
Molecular FormulaC17H24F3NO3S2
Molecular Weight411.51 g/mol
Exact Mass411.11
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO3S2/c1-15(2,3)25-10-9-21-14(22)16(4,5)26(23,24)13-8-6-7-12(11-13)17(18,19)20/h6-8,11H,9-10H2,1-5H3,(H,21,22)
InChIKeyYSPQYBJIXJIYHJ-UHFFFAOYSA-N
XLogP3.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.91
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

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-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 4547646
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5037561
N-(3-phenylsulfanylpropyl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24817935
3-[(4-methylphenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide
CID 25163443
N-cyclopentyl-3-[(4-methylphenyl)sulfonyl]propanamide
CID 6461037
2-methyl-N-(3-phenylpropyl)-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 67991859
N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 67991867
N-(2-Benzylsulfanyl-ethyl)-3-phenylsulfanyl-propionamide
CID 2278814
N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 2941455

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 53328757) is N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is YSPQYBJIXJIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3S2/c1-15(2,3)25-10-9-21-14(22)16(4,5)26(23,24)13-8-6-7-12(11-13)17(18,19)20/h6-8,11H,9-10H2,1-5H3,(H,21,22).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 411.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 53328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).