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

C15H14N2O4S — CID 2098987

IUPAC2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C15H14N2O4S/c1-21-12-7-3-2-6-11(12)15(19)16-13(18)10-22-14-8-4-5-9-17(14)20/h2-9H,10H2,1H3,(H,16,18,19)
InChIKeyULXDCZZFHWMFOF-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.38
Rot. Bonds5

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

2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide (PubChem CID 2098987) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
PubChem CID2098987
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C15H14N2O4S/c1-21-12-7-3-2-6-11(12)15(19)16-13(18)10-22-14-8-4-5-9-17(14)20/h2-9H,10H2,1H3,(H,16,18,19)
InChIKeyULXDCZZFHWMFOF-UHFFFAOYSA-N
XLogP1.38
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.38
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 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide (CID 2098987) is 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide is COc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
The InChIKey is ULXDCZZFHWMFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-21-12-7-3-2-6-11(12)15(19)16-13(18)10-22-14-8-4-5-9-17(14)20/h2-9H,10H2,1H3,(H,16,18,19).
What are the key properties of 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide?
2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide has a molecular weight of 318.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide is sourced from PubChem (CID 2098987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).