4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide

C16H17F3N2O2S2 — CID 76564101

IUPAC4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)C(C)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C16H17F3N2O2S2/c1-11-4-7-14(8-5-11)25(22,23)21-24(3)12(2)13-6-9-15(20-10-13)16(17,18)19/h4-10,12H,1-3H3
InChIKeyICMKTNQWGHPCBP-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.29
Rot. Bonds4

About 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide

4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide (PubChem CID 76564101) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
PubChem CID76564101
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC Name4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(C)C(C)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C16H17F3N2O2S2/c1-11-4-7-14(8-5-11)25(22,23)21-24(3)12(2)13-6-9-15(20-10-13)16(17,18)19/h4-10,12H,1-3H3
InChIKeyICMKTNQWGHPCBP-UHFFFAOYSA-N
XLogP4.29
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[methyl-[1-(6-methyl-3-pyridinyl)ethyl]-λ4-sulfanylidene]benzenesulfonamide
CID 154044726
[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 164715814
5-(1-iodoethyl)-2-(trifluoromethyl)pyridine
CID 142294771
1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane
CID 76564100
ethane;5-methyl-2-(trifluoromethyl)pyridine
CID 143930819
[methyl-[1-[6-(trichloromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide
CID 59218600
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyridine
CID 66695263
2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
CID 166650530
cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 87437025
5-(1-methylsulfinylethyl)-2-(trichloromethyl)pyridine
CID 70884153
5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine
CID 87392243
2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide
CID 87752855

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide (CID 76564101) is 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(C)C(C)c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide?
The InChIKey is ICMKTNQWGHPCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-11-4-7-14(8-5-11)25(22,23)21-24(3)12(2)13-6-9-15(20-10-13)16(17,18)19/h4-10,12H,1-3H3.
What are the key properties of 4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide?
4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide has a molecular weight of 390.45 g/mol, XLogP of 4.29, 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-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 76564101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).