4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C17H16F3NO2S2 — CID 100516677

IUPAC4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H16F3NO2S2/c1-3-11-21(14-6-4-5-13(12-14)17(18,19)20)25(22,23)16-9-7-15(24-2)8-10-16/h3-10,12H,1,11H2,2H3
InChIKeyYXVMXXOHYXJZLX-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.81
Rot. Bonds6

About 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 100516677) has the molecular formula C17H16F3NO2S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID100516677
Molecular FormulaC17H16F3NO2S2
Molecular Weight387.45 g/mol
Exact Mass387.06
IUPAC Name4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H16F3NO2S2/c1-3-11-21(14-6-4-5-13(12-14)17(18,19)20)25(22,23)16-9-7-15(24-2)8-10-16/h3-10,12H,1,11H2,2H3
InChIKeyYXVMXXOHYXJZLX-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517959
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
N-(2-ethylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100515606
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
CID 55884354
N-(2,5-dichlorophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517325
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250
N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517814
3-(3,3-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55984950
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4267951

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 100516677) is 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is YXVMXXOHYXJZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S2/c1-3-11-21(14-6-4-5-13(12-14)17(18,19)20)25(22,23)16-9-7-15(24-2)8-10-16/h3-10,12H,1,11H2,2H3.
What are the key properties of 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 387.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 100516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).