ContaminantDB: 3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:51 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004703

Identification

Common Name

3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(4-Imino-2,2-dioxo-3,4-dihydro-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethyl-N-propylpropanimidate	Generator

Chemical Formula

C₁₅H₂₂N₄O₄S

Average Molecular Mass

354.430 g/mol

Monoisotopic Mass

354.136 g/mol

CAS Registry Number

1093200-92-0

IUPAC Name

3-[(4-imino-2,2-dioxo-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethyl-N-propylpropanimidic acid

Traditional Name

3-[(4-imino-2,2-dioxo-1,3-dihydro-2λ⁶,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethyl-N-propylpropanimidic acid

SMILES

CCCN=C(O)C(C)(C)COC1=CC=CC2=C1C(=N)NS(=O)(=O)N2

InChI Identifier

InChI=1S/C15H22N4O4S/c1-4-8-17-14(20)15(2,3)9-23-11-7-5-6-10-12(11)13(16)19-24(21,22)18-10/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19)(H,17,20)

InChI Key

BLUFUTBSOUBUDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiadiazines. These are organic compounds containing a benzene fused to a thiadiazine ring (a six-member ring with two nitrogen atoms and a sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazines

Sub Class

Benzothiadiazines

Direct Parent

Benzothiadiazines

Alternative Parents

Substituents

Benzothiadiazine
Alkyl aryl ether
Imidolactam
Benzenoid
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.065 g/L	ALOGPS
logP	1.63	ALOGPS
logP	0.54	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	5.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101 m³·mol⁻¹	ChemAxon
Polarizability	36.33 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	splash10-0a4i-4119000000-dac4e67397922475eed6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-7295000000-2f0de0063c12c19c0610	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9220000000-c41cdba8a55f2fa096cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3019000000-f5d8458bf660b01cde1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-1291000000-d2bb23d08696301cadd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-7890000000-ff53ec23fcee744a767e	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

44628330

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

3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE (CHEM004703)

Structure for CHEM004703: 3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE