2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C12H11N3O4S — CID 776895

IUPAC2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C12H11N3O4S/c16-15(17)11-5-1-2-6-12(11)20(18,19)14-9-10-4-3-7-13-8-10/h1-8,14H,9H2
InChIKeyHVBLJIUEBIYWIA-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.47
Rot. Bonds5

About 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 776895) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID776895
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C12H11N3O4S/c16-15(17)11-5-1-2-6-12(11)20(18,19)14-9-10-4-3-7-13-8-10/h1-8,14H,9H2
InChIKeyHVBLJIUEBIYWIA-UHFFFAOYSA-N
XLogP1.47
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 776895) is 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is HVBLJIUEBIYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-15(17)11-5-1-2-6-12(11)20(18,19)14-9-10-4-3-7-13-8-10/h1-8,14H,9H2.
What are the key properties of 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 293.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 776895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).