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42381-27-1 molecular structure
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2-(4-hydrazinylphenyl)-N-methylethane-1-sulfonamide hydrochloride

ChemBase ID: 170038
Molecular Formular: C9H16ClN3O2S
Molecular Mass: 265.76024
Monoisotopic Mass: 265.06517545
SMILES and InChIs

SMILES:
Cl.c1cc(ccc1CCS(=O)(=O)NC)NN
Canonical SMILES:
NNc1ccc(cc1)CCS(=O)(=O)NC.Cl
InChI:
InChI=1S/C9H15N3O2S.ClH/c1-11-15(13,14)7-6-8-2-4-9(12-10)5-3-8;/h2-5,11-12H,6-7,10H2,1H3;1H
InChIKey:
FBEZCMODXDNUHH-UHFFFAOYSA-N

Cite this record

CBID:170038 http://www.chembase.cn/molecule-170038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydrazinylphenyl)-N-methylethane-1-sulfonamide hydrochloride
IUPAC Traditional name
2-(4-hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride
Synonyms
4-Hydrazino-N-methylbenzeneethanesulfonamide Hydrochloride
p-[β-(Methylsulfonamido)ethyl]phenylhydrazine Hydrochloride
4-Hydrazinyl-N-methylbenzeneethanesulfonamide Hydrochloride
2-(4-Hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride
CAS Number
42381-27-1
MDL Number
MFCD08458723
PubChem SID
164225948
PubChem CID
20068936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20068936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.641342  H Acceptors
H Donor LogD (pH = 5.5) 0.019138996 
LogD (pH = 7.4) 0.24164699  Log P 0.2453927 
Molar Refractivity 62.1617 cm3 Polarizability 23.742893 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H714540 external link
An intermediate in the preparation of antimigraine drug Naratriptan (N378730).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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