4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide

C15H12F2N2O4S — CID 2098971

IUPAC4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
SMILESO=C(CSc1cccc[n+]1[O-])NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F2N2O4S/c16-15(17)23-11-6-4-10(5-7-11)14(21)18-12(20)9-24-13-3-1-2-8-19(13)22/h1-8,15H,9H2,(H,18,20,21)
InChIKeyANJOBMACTYEXFO-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.97
Rot. Bonds6

About 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide

4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide (PubChem CID 2098971) has the molecular formula C15H12F2N2O4S and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
PubChem CID2098971
Molecular FormulaC15H12F2N2O4S
Molecular Weight354.33 g/mol
Exact Mass354.05
IUPAC Name4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
SMILESO=C(CSc1cccc[n+]1[O-])NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12F2N2O4S/c16-15(17)23-11-6-4-10(5-7-11)14(21)18-12(20)9-24-13-3-1-2-8-19(13)22/h1-8,15H,9H2,(H,18,20,21)
InChIKeyANJOBMACTYEXFO-UHFFFAOYSA-N
XLogP1.97
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide (CID 2098971) is 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide is O=C(CSc1cccc[n+]1[O-])NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
The InChIKey is ANJOBMACTYEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S/c16-15(17)23-11-6-4-10(5-7-11)14(21)18-12(20)9-24-13-3-1-2-8-19(13)22/h1-8,15H,9H2,(H,18,20,21).
What are the key properties of 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide has a molecular weight of 354.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide is sourced from PubChem (CID 2098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).