4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide

C16H16F3NO3S2 — CID 162396758

IUPAC4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO3S2/c1-12-7-9-14(10-8-12)25(22,23)20-24(2,21)11-13-5-3-4-6-15(13)16(17,18)19/h3-10H,11H2,1-2H3
InChIKeyHDXWGEXYRPSDME-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.00
Rot. Bonds4

About 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 162396758) has the molecular formula C16H16F3NO3S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide
PubChem CID162396758
Molecular FormulaC16H16F3NO3S2
Molecular Weight391.44 g/mol
Exact Mass391.05
IUPAC Name4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)(=O)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO3S2/c1-12-7-9-14(10-8-12)25(22,23)20-24(2,21)11-13-5-3-4-6-15(13)16(17,18)19/h3-10H,11H2,1-2H3
InChIKeyHDXWGEXYRPSDME-UHFFFAOYSA-N
XLogP4.00
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(NE)-4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethylidene]benzenesulfonamide
CID 71816820
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
N-(5-methyl-1,2-oxazol-3-yl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 86794026
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
(2R)-2-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 9168030
4-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5414860
N-(2-aminoethyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 120998849
1-(4-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;hydrochloride
CID 17332531
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide (CID 162396758) is 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(C)(=O)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is HDXWGEXYRPSDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S2/c1-12-7-9-14(10-8-12)25(22,23)20-24(2,21)11-13-5-3-4-6-15(13)16(17,18)19/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 391.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 162396758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).