N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C14H12N2O4S — CID 2341784

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O4S/c17-13(8-21-14-3-1-2-6-16(14)18)15-10-4-5-11-12(7-10)20-9-19-11/h1-7H,8-9H2,(H,15,17)
InChIKeyZKASTAYDHPHWGE-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341784) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341784
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O4S/c17-13(8-21-14-3-1-2-6-16(14)18)15-10-4-5-11-12(7-10)20-9-19-11/h1-7H,8-9H2,(H,15,17)
InChIKeyZKASTAYDHPHWGE-UHFFFAOYSA-N
XLogP1.78
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.78
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 N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341784) is N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is ZKASTAYDHPHWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-13(8-21-14-3-1-2-6-16(14)18)15-10-4-5-11-12(7-10)20-9-19-11/h1-7H,8-9H2,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 304.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).