ContaminantDB: (2S)-2-benzyl-N,N-dimethylaziridine-1-sulfonamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:50:13 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045103

Identification

Common Name

(2S)-2-benzyl-N,N-dimethylaziridine-1-sulfonamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzyl-N,N-dimethylaziridine-1-sulphonamide	Generator
(R)-2-Benzyl-N,N-dimethylaziridine-1-sulphonamide	Generator

Chemical Formula

C₁₁H₁₆N₂O₂S

Average Molecular Mass

240.320 g/mol

Monoisotopic Mass

240.093 g/mol

CAS Registry Number

902146-43-4

IUPAC Name

2-benzyl-N,N-dimethylaziridine-1-sulfonamide

Traditional Name

2-benzyl-N,N-dimethylaziridine-1-sulfonamide

SMILES

CN(C)S(=O)(=O)N1CC1CC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H16N2O2S/c1-12(2)16(14,15)13-9-11(13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

InChI Key

BLDWVIFYJWKNPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Sulfuric acid diamide
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Azacycle
Organoheterocyclic compound
Aziridine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.66 g/L	ALOGPS
logP	0.96	ALOGPS
logP	0.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.5 m³·mol⁻¹	ChemAxon
Polarizability	24.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-0690000000-a2e2600e80a40603b1d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053s-0920000000-8f0a8e5714bc0fcd6556	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktf-9800000000-968da2a43ab41fc99cab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0690000000-2a9cebdf8003b0adf997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-0940000000-da06a153fe31b8b354c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9200000000-b12cc9dd84218de1be57	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

70700264

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(2S)-2-benzyl-N,N-dimethylaziridine-1-sulfonamide (CHEM045103)

Structure for CHEM045103: (2S)-2-benzyl-N,N-dimethylaziridine-1-sulfonamide