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4029-40-7 molecular structure
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N-(3-chloroquinoxalin-2-yl)-2-methylbenzene-1-sulfonamide

ChemBase ID: 233692
Molecular Formular: C15H12ClN3O2S
Molecular Mass: 333.79268
Monoisotopic Mass: 333.03387532
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1c(C)cccc1
Canonical SMILES:
Clc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C
InChI:
InChI=1S/C15H12ClN3O2S/c1-10-6-2-5-9-13(10)22(20,21)19-15-14(16)17-11-7-3-4-8-12(11)18-15/h2-9H,1H3,(H,18,19)
InChIKey:
MAVFMTFLRILYNX-UHFFFAOYSA-N

Cite this record

CBID:233692 http://www.chembase.cn/molecule-233692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloroquinoxalin-2-yl)-2-methylbenzene-1-sulfonamide
IUPAC Traditional name
N-(3-chloroquinoxalin-2-yl)-2-methylbenzenesulfonamide
Synonyms
N-(3-chloroquinoxalin-2-yl)-2-methylbenzenesulfonamide
CAS Number
4029-40-7
MDL Number
MFCD04620400
PubChem SID
164289602
PubChem CID
2492440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08546 external link Add to cart Please log in.
Data Source Data ID
PubChem 2492440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5613346  H Acceptors
H Donor LogD (pH = 5.5) 3.7155197 
LogD (pH = 7.4) 3.5239148  Log P 3.7188444 
Molar Refractivity 85.5034 cm3 Polarizability 34.63277 Å3
Polar Surface Area 71.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.258 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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