ChemFOnt: Showing chemical card for 4-Methoxy-3,3',5-trihydroxybibenzyl (CFc000281528)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:00 UTC

Chemfont ID

CFc000281528

Molecule Identification

Common Name

4-Methoxy-3,3',5-trihydroxybibenzyl

Definition

4-methoxy-3,3',5-trihydroxybibenzyl is a member of the class of compounds known as aminobenzenesulfonamides. Aminobenzenesulfonamides are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. 4-methoxy-3,3',5-trihydroxybibenzyl is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-methoxy-3,3',5-trihydroxybibenzyl can be found in black crowberry, which makes 4-methoxy-3,3',5-trihydroxybibenzyl a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-N-[3-(azepan-1-yl)-1,2-dihydroquinoxalin-2-ylidene]benzene-1-sulphonamide	Generator

Chemical Formula

C₂₀H₂₃N₅O₂S

Average Molecular Weight

397.494

Monoisotopic Molecular Weight

397.157245695

IUPAC Name

4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzene-1-sulfonamide

Traditional Name

4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide

CAS Registry Number

149981-95-3

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC=C2N=C1N1CCCCCC1

InChI Identifier

InChI=1S/C20H23N5O2S/c21-15-9-11-16(12-10-15)28(26,27)24-19-20(25-13-5-1-2-6-14-25)23-18-8-4-3-7-17(18)22-19/h3-4,7-12H,1-2,5-6,13-14,21H2,(H,22,24)

InChI Key

QXSSXKUBUFTBPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Diazanaphthalene
Quinoxaline
Benzenesulfonyl group
Aniline or substituted anilines
Dialkylarylamine
Aminopyrazine
Azepane
Pyrazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302012)

Food

Fruit

Berry

Black crowberry (FooDB: FOOD00075)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.78 m³·mol⁻¹	ChemAxon
Polarizability	42.18 Å³	ChemAxon
Number of Rings	4	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

HMDB0302012

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001745

KNApSAcK ID

Not Available

Chemspider ID

345288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

389572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methoxy-3,3',5-trihydroxybibenzyl (CFc000281528)

MOL for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

3D MOL for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

3D SDF for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

3D-SDF for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

PDB for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

3D PDB for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

SMILES for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

INCHI for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

Structure for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)

3D Structure for CFc000281528 (4-Methoxy-3,3',5-trihydroxybibenzyl)