N-benzyl-2,4-dinitrobenzenesulfonamide

C13H11N3O6S — CID 25047698

IUPACN-benzyl-2,4-dinitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6S/c17-15(18)11-6-7-13(12(8-11)16(19)20)23(21,22)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyXKHQYTSLQZPZOF-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.98
Rot. Bonds6

About N-benzyl-2,4-dinitrobenzenesulfonamide

N-benzyl-2,4-dinitrobenzenesulfonamide (PubChem CID 25047698) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is N-benzyl-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2,4-dinitrobenzenesulfonamide
PubChem CID25047698
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC NameN-benzyl-2,4-dinitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6S/c17-15(18)11-6-7-13(12(8-11)16(19)20)23(21,22)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyXKHQYTSLQZPZOF-UHFFFAOYSA-N
XLogP1.98
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.98
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 N-benzyl-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-benzyl-2,4-dinitrobenzenesulfonamide (CID 25047698) is N-benzyl-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-2,4-dinitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-2,4-dinitrobenzenesulfonamide?
The InChIKey is XKHQYTSLQZPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c17-15(18)11-6-7-13(12(8-11)16(19)20)23(21,22)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2.
What are the key properties of N-benzyl-2,4-dinitrobenzenesulfonamide?
N-benzyl-2,4-dinitrobenzenesulfonamide has a molecular weight of 337.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 25047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).