3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide

C11H9N3O4S2 — CID 2807233

IUPAC3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4S2/c12-20(17,18)8-4-5-10(9(7-8)14(15)16)19-11-3-1-2-6-13-11/h1-7H,(H2,12,17,18)
InChIKeyPHWMZBIPTHXDFX-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.79
Rot. Bonds4

About 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide

3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide (PubChem CID 2807233) has the molecular formula C11H9N3O4S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide
PubChem CID2807233
Molecular FormulaC11H9N3O4S2
Molecular Weight311.34 g/mol
Exact Mass311.00
IUPAC Name3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4S2/c12-20(17,18)8-4-5-10(9(7-8)14(15)16)19-11-3-1-2-6-13-11/h1-7H,(H2,12,17,18)
InChIKeyPHWMZBIPTHXDFX-UHFFFAOYSA-N
XLogP1.79
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide?
The IUPAC name of 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide (CID 2807233) is 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide is NS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide?
The InChIKey is PHWMZBIPTHXDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S2/c12-20(17,18)8-4-5-10(9(7-8)14(15)16)19-11-3-1-2-6-13-11/h1-7H,(H2,12,17,18).
What are the key properties of 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide?
3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide has a molecular weight of 311.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyridin-2-ylsulfanylbenzenesulfonamide is sourced from PubChem (CID 2807233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).