3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide

C16H14F5N3O3S — CID 118113337

IUPAC3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)N(C)c1ccc(C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H14F5N3O3S/c1-3-28(26,27)11-5-4-8-22-13(11)14(25)24(2)12-7-6-10(9-23-12)15(17,18)16(19,20)21/h4-9H,3H2,1-2H3
InChIKeyQELLCJMZRYDJLF-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.20
Rot. Bonds5

About 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide

3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide (PubChem CID 118113337) has the molecular formula C16H14F5N3O3S and a molecular weight of 423.36 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide
PubChem CID118113337
Molecular FormulaC16H14F5N3O3S
Molecular Weight423.36 g/mol
Exact Mass423.07
IUPAC Name3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cccnc1C(=O)N(C)c1ccc(C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H14F5N3O3S/c1-3-28(26,27)11-5-4-8-22-13(11)14(25)24(2)12-7-6-10(9-23-12)15(17,18)16(19,20)21/h4-9H,3H2,1-2H3
InChIKeyQELLCJMZRYDJLF-UHFFFAOYSA-N
XLogP3.20
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide (CID 118113337) is 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide is CCS(=O)(=O)c1cccnc1C(=O)N(C)c1ccc(C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide?
The InChIKey is QELLCJMZRYDJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O3S/c1-3-28(26,27)11-5-4-8-22-13(11)14(25)24(2)12-7-6-10(9-23-12)15(17,18)16(19,20)21/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide?
3-ethylsulfonyl-N-methyl-N-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 3.20, 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-[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 118113337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).