N-benzyl-4-methyl-N-nitrosobenzenesulfonamide

C14H14N2O3S — CID 4118076

IUPACN-benzyl-4-methyl-N-nitrosobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)N=O)cc1
InChIInChI=1S/C14H14N2O3S/c1-12-7-9-14(10-8-12)20(18,19)16(15-17)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZXELPGWSCCGNDS-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.87
Rot. Bonds5

About N-benzyl-4-methyl-N-nitrosobenzenesulfonamide

N-benzyl-4-methyl-N-nitrosobenzenesulfonamide (PubChem CID 4118076) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-nitrosobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-nitrosobenzenesulfonamide
PubChem CID4118076
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-benzyl-4-methyl-N-nitrosobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)N=O)cc1
InChIInChI=1S/C14H14N2O3S/c1-12-7-9-14(10-8-12)20(18,19)16(15-17)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZXELPGWSCCGNDS-UHFFFAOYSA-N
XLogP2.87
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-4-methyl-N-nitrosobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-nitrosobenzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-nitrosobenzenesulfonamide (CID 4118076) is N-benzyl-4-methyl-N-nitrosobenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-nitrosobenzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-nitrosobenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)N=O)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-nitrosobenzenesulfonamide?
The InChIKey is ZXELPGWSCCGNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-12-7-9-14(10-8-12)20(18,19)16(15-17)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of N-benzyl-4-methyl-N-nitrosobenzenesulfonamide?
N-benzyl-4-methyl-N-nitrosobenzenesulfonamide has a molecular weight of 290.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-nitrosobenzenesulfonamide is sourced from PubChem (CID 4118076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).