N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

C15H13N3O5S — CID 2960665

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5S/c19-14(9-24-15-4-2-11(8-16-15)18(20)21)17-10-1-3-12-13(7-10)23-6-5-22-12/h1-4,7-8H,5-6,9H2,(H,17,19)
InChIKeyBULYUVRRUHMFDE-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.49
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 2960665) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID2960665
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5S/c19-14(9-24-15-4-2-11(8-16-15)18(20)21)17-10-1-3-12-13(7-10)23-6-5-22-12/h1-4,7-8H,5-6,9H2,(H,17,19)
InChIKeyBULYUVRRUHMFDE-UHFFFAOYSA-N
XLogP2.49
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2454553
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340488
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 2521525
N-(1,3-benzodioxol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341784
N-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2370057
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 8255629
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 16300507
N-(3,4-dimethoxyphenyl)-1-[(2-pyridinylthio)acetyl]-3-piperidinamine
CID 24793418

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (CID 2960665) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is BULYUVRRUHMFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c19-14(9-24-15-4-2-11(8-16-15)18(20)21)17-10-1-3-12-13(7-10)23-6-5-22-12/h1-4,7-8H,5-6,9H2,(H,17,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 347.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 2960665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).