ChemFOnt: Showing chemical card for Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid (CFc000237174)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:19 UTC

Chemfont ID

CFc000237174

Molecule Identification

Common Name

Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid

Definition

N-butyl-1-(N-carboxy4-methylbenzenesulfonamido)methanimidic acid belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on N-butyl-1-(N-carboxy4-methylbenzenesulfonamido)methanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Butyl-1-(N-carboxy4-methylbenzenesulfonamido)methanimidate	Generator
N-Butyl-1-(N-carboxy4-methylbenzenesulphonamido)methanimidate	Generator
N-Butyl-1-(N-carboxy4-methylbenzenesulphonamido)methanimidic acid	Generator
Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamate	Generator
Butylcarbamoyl-(4-methylphenyl)sulphonylcarbamate	Generator
Butylcarbamoyl-(4-methylphenyl)sulphonylcarbamic acid	Generator

Chemical Formula

C₁₃H₁₈N₂O₅S

Average Molecular Weight

314.36

Monoisotopic Molecular Weight

314.093642862

IUPAC Name

(butylcarbamoyl)(4-methylbenzenesulfonyl)carbamic acid

Traditional Name

butylcarbamoyl(4-methylbenzenesulfonyl)carbamic acid

CAS Registry Number

Not Available

SMILES

CCCCNC(=O)N(C(O)=O)S(=O)(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C13H18N2O5S/c1-3-4-9-14-12(16)15(13(17)18)21(19,20)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)(H,17,18)

InChI Key

ZYJJMXFWKVTRSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Tosyl compound
Benzenesulfonyl group
Sulfonylurea
Toluene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.69 m³·mol⁻¹	ChemAxon
Polarizability	31.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19340300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54572603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid (CFc000237174)

MOL for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

3D MOL for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

3D SDF for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

3D-SDF for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

PDB for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

3D PDB for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

SMILES for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

INCHI for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

Structure for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)

3D Structure for CFc000237174 (Butylcarbamoyl-(4-methylphenyl)sulfonylcarbamic acid)