N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide

C17H15F5N2O4S — CID 118535362

IUPACN-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)/N=c1\ccc(C(C)(F)F)cn1O
InChIInChI=1S/C17H15F5N2O4S/c1-3-29(27,28)13-8-10(17(20,21)22)4-6-12(13)15(25)23-14-7-5-11(9-24(14)26)16(2,18)19/h4-9,26H,3H2,1-2H3/b23-14+
InChIKeyNCFLNUNISGAIGP-OEAKJJBVSA-N
MW438.37 g/mol
LogP3.39
Rot. Bonds4

About N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide

N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide (PubChem CID 118535362) has the molecular formula C17H15F5N2O4S and a molecular weight of 438.37 g/mol. Its IUPAC name is N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide
PubChem CID118535362
Molecular FormulaC17H15F5N2O4S
Molecular Weight438.37 g/mol
Exact Mass438.07
IUPAC NameN-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)/N=c1\ccc(C(C)(F)F)cn1O
InChIInChI=1S/C17H15F5N2O4S/c1-3-29(27,28)13-8-10(17(20,21)22)4-6-12(13)15(25)23-14-7-5-11(9-24(14)26)16(2,18)19/h4-9,26H,3H2,1-2H3/b23-14+
InChIKeyNCFLNUNISGAIGP-OEAKJJBVSA-N
XLogP3.39
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide (CID 118535362) is N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)/N=c1\ccc(C(C)(F)F)cn1O.
What is the InChIKey of N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide?
The InChIKey is NCFLNUNISGAIGP-OEAKJJBVSA-N. The full InChI is InChI=1S/C17H15F5N2O4S/c1-3-29(27,28)13-8-10(17(20,21)22)4-6-12(13)15(25)23-14-7-5-11(9-24(14)26)16(2,18)19/h4-9,26H,3H2,1-2H3/b23-14+.
What are the key properties of N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide?
N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide has a molecular weight of 438.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-difluoroethyl)-1-hydroxy-2-pyridinylidene]-2-ethylsulfonyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).