3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide

C16H13F6N3O5S2 — CID 118533950

IUPAC3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)/N=c1/ccc(S(=O)(=O)C(F)(F)F)cn1C
InChIInChI=1S/C16H13F6N3O5S2/c1-3-31(27,28)11-6-9(15(17,18)19)7-23-13(11)14(26)24-12-5-4-10(8-25(12)2)32(29,30)16(20,21)22/h4-8H,3H2,1-2H3/b24-12-
InChIKeyXWFAUNBBABECBT-MSXFZWOLSA-N
MW505.42 g/mol
LogP2.27
Rot. Bonds4

About 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide

3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118533950) has the molecular formula C16H13F6N3O5S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118533950
Molecular FormulaC16H13F6N3O5S2
Molecular Weight505.42 g/mol
Exact Mass505.02
IUPAC Name3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)/N=c1/ccc(S(=O)(=O)C(F)(F)F)cn1C
InChIInChI=1S/C16H13F6N3O5S2/c1-3-31(27,28)11-6-9(15(17,18)19)7-23-13(11)14(26)24-12-5-4-10(8-25(12)2)32(29,30)16(20,21)22/h4-8H,3H2,1-2H3/b24-12-
InChIKeyXWFAUNBBABECBT-MSXFZWOLSA-N
XLogP2.27
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 118533950) is 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)/N=c1/ccc(S(=O)(=O)C(F)(F)F)cn1C.
What is the InChIKey of 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XWFAUNBBABECBT-MSXFZWOLSA-N. The full InChI is InChI=1S/C16H13F6N3O5S2/c1-3-31(27,28)11-6-9(15(17,18)19)7-23-13(11)14(26)24-12-5-4-10(8-25(12)2)32(29,30)16(20,21)22/h4-8H,3H2,1-2H3/b24-12-.
What are the key properties of 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118533950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).