3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide

C16H15F3N2O4S2 — CID 118220467

IUPAC3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)N(C)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O4S2/c1-3-27(24,25)13-5-4-10-20-14(13)15(22)21(2)11-6-8-12(9-7-11)26(23)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyXFYOZYNZIBKOES-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.78
Rot. Bonds5

About 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide

3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide (PubChem CID 118220467) has the molecular formula C16H15F3N2O4S2 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide
PubChem CID118220467
Molecular FormulaC16H15F3N2O4S2
Molecular Weight420.43 g/mol
Exact Mass420.04
IUPAC Name3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)N(C)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O4S2/c1-3-27(24,25)13-5-4-10-20-14(13)15(22)21(2)11-6-8-12(9-7-11)26(23)16(17,18)19/h4-10H,3H2,1-2H3
InChIKeyXFYOZYNZIBKOES-UHFFFAOYSA-N
XLogP2.78
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide (CID 118220467) is 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide is CCS(=O)(=O)c1cccnc1C(=O)N(C)c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide?
The InChIKey is XFYOZYNZIBKOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S2/c1-3-27(24,25)13-5-4-10-20-14(13)15(22)21(2)11-6-8-12(9-7-11)26(23)16(17,18)19/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide?
3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 118220467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).