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56542-62-2 molecular structure
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3-cyano-N-methylbenzene-1-sulfonamide

ChemBase ID: 256489
Molecular Formular: C8H8N2O2S
Molecular Mass: 196.22632
Monoisotopic Mass: 196.03064851
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C#N)ccc1)NC
Canonical SMILES:
N#Cc1cccc(c1)S(=O)(=O)NC
InChI:
InChI=1S/C8H8N2O2S/c1-10-13(11,12)8-4-2-3-7(5-8)6-9/h2-5,10H,1H3
InChIKey:
ZFSSELQTDZWFDQ-UHFFFAOYSA-N

Cite this record

CBID:256489 http://www.chembase.cn/molecule-256489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyano-N-methylbenzene-1-sulfonamide
IUPAC Traditional name
3-cyano-N-methylbenzenesulfonamide
Synonyms
3-cyano-N-methylbenzenesulfonamide
CAS Number
56542-62-2
MDL Number
MFCD09347282
PubChem SID
164312399
PubChem CID
17561991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-36483 external link Add to cart Please log in.
Data Source Data ID
PubChem 17561991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928457  H Acceptors
H Donor LogD (pH = 5.5) 0.6590345 
LogD (pH = 7.4) 0.6579111  Log P 0.65904886 
Molar Refractivity 48.8342 cm3 Polarizability 19.30621 Å3
Polar Surface Area 69.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.056 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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