N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

C14H11N3O5S — CID 1088770

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O5S/c18-13(7-23-14-4-2-10(6-15-14)17(19)20)16-9-1-3-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,16,18)
InChIKeyBEMLFJDBYHRMFS-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.45
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 1088770) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID1088770
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11N3O5S/c18-13(7-23-14-4-2-10(6-15-14)17(19)20)16-9-1-3-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,16,18)
InChIKeyBEMLFJDBYHRMFS-UHFFFAOYSA-N
XLogP2.45
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (CID 1088770) is N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is BEMLFJDBYHRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c18-13(7-23-14-4-2-10(6-15-14)17(19)20)16-9-1-3-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 333.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 1088770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).