N-benzyl-N-methyl-2-nitrobenzenesulfonamide

C14H14N2O4S — CID 818671

IUPACN-benzyl-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-15(11-12-7-3-2-4-8-12)21(19,20)14-10-6-5-9-13(14)16(17)18/h2-10H,11H2,1H3
InChIKeyXSUJYEHZFOOMBO-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.42
Rot. Bonds5

About N-benzyl-N-methyl-2-nitrobenzenesulfonamide

N-benzyl-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 818671) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-nitrobenzenesulfonamide
PubChem CID818671
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-benzyl-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-15(11-12-7-3-2-4-8-12)21(19,20)14-10-6-5-9-13(14)16(17)18/h2-10H,11H2,1H3
InChIKeyXSUJYEHZFOOMBO-UHFFFAOYSA-N
XLogP2.42
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-methyl-2-nitrobenzenesulfonamide (CID 818671) is N-benzyl-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-methyl-2-nitrobenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is XSUJYEHZFOOMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15(11-12-7-3-2-4-8-12)21(19,20)14-10-6-5-9-13(14)16(17)18/h2-10H,11H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-nitrobenzenesulfonamide?
N-benzyl-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 818671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).