N-benzyl-4-nitrobenzenesulfonamide

C13H12N2O4S — CID 745343

IUPACN-benzyl-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C13H12N2O4S/c16-15(17)12-6-8-13(9-7-12)20(18,19)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyOKABXQCJRCTYLI-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.07
Rot. Bonds5

About N-benzyl-4-nitrobenzenesulfonamide

N-benzyl-4-nitrobenzenesulfonamide (PubChem CID 745343) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-benzyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-nitrobenzenesulfonamide
PubChem CID745343
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-benzyl-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C13H12N2O4S/c16-15(17)12-6-8-13(9-7-12)20(18,19)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyOKABXQCJRCTYLI-UHFFFAOYSA-N
XLogP2.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-4-nitrobenzenesulfonamide (CID 745343) is N-benzyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-nitrobenzenesulfonamide?
The InChIKey is OKABXQCJRCTYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-15(17)12-6-8-13(9-7-12)20(18,19)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of N-benzyl-4-nitrobenzenesulfonamide?
N-benzyl-4-nitrobenzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 745343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).