N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H14N2O4S — CID 2454553

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O4S/c18-14(10-22-15-3-1-2-6-17(15)19)16-11-4-5-12-13(9-11)21-8-7-20-12/h1-6,9H,7-8,10H2,(H,16,18)
InChIKeyLLULHTMFUMTIFC-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.82
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2454553) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2454553
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O4S/c18-14(10-22-15-3-1-2-6-17(15)19)16-11-4-5-12-13(9-11)21-8-7-20-12/h1-6,9H,7-8,10H2,(H,16,18)
InChIKeyLLULHTMFUMTIFC-UHFFFAOYSA-N
XLogP1.82
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.82
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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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2839113
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridylthio)acetamide
CID 2824712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2960665
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 16301378
N-(3-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 659569
N-(4-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
N-Benzo[1,3]dioxol-5-yl-2-(5-nitro-pyridin-2-ylsulfanyl)-acetamide
CID 1088770
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenoxyphenyl)acetamide
CID 2341783
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 3466269
N-(1,3-benzodioxol-5-yl)-2-(2-pyridinylsulfanyl)acetamide
CID 708800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2087855
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340488

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2454553) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is LLULHTMFUMTIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-14(10-22-15-3-1-2-6-17(15)19)16-11-4-5-12-13(9-11)21-8-7-20-12/h1-6,9H,7-8,10H2,(H,16,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 318.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2454553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).