N-benzyl-5-nitropyridine-3-sulfonamide

C12H11N3O4S — CID 12684270

IUPACN-benzyl-5-nitropyridine-3-sulfonamide
SMILESO=[N+]([O-])c1cncc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C12H11N3O4S/c16-15(17)11-6-12(9-13-8-11)20(18,19)14-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2
InChIKeyADXHKFBFOMDZKK-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.47
Rot. Bonds5

About N-benzyl-5-nitropyridine-3-sulfonamide

N-benzyl-5-nitropyridine-3-sulfonamide (PubChem CID 12684270) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is N-benzyl-5-nitropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-nitropyridine-3-sulfonamide
PubChem CID12684270
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC NameN-benzyl-5-nitropyridine-3-sulfonamide
SMILESO=[N+]([O-])c1cncc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C12H11N3O4S/c16-15(17)11-6-12(9-13-8-11)20(18,19)14-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2
InChIKeyADXHKFBFOMDZKK-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 N-benzyl-5-nitropyridine-3-sulfonamide?
The IUPAC name of N-benzyl-5-nitropyridine-3-sulfonamide (CID 12684270) is N-benzyl-5-nitropyridine-3-sulfonamide.
What is the SMILES notation for N-benzyl-5-nitropyridine-3-sulfonamide?
The canonical SMILES for N-benzyl-5-nitropyridine-3-sulfonamide is O=[N+]([O-])c1cncc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-5-nitropyridine-3-sulfonamide?
The InChIKey is ADXHKFBFOMDZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-15(17)11-6-12(9-13-8-11)20(18,19)14-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2.
What are the key properties of N-benzyl-5-nitropyridine-3-sulfonamide?
N-benzyl-5-nitropyridine-3-sulfonamide 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 N-benzyl-5-nitropyridine-3-sulfonamide is sourced from PubChem (CID 12684270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).