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114100-09-3 molecular structure
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N-[3-(aminomethyl)phenyl]methanesulfonamide

ChemBase ID: 256368
Molecular Formular: C8H12N2O2S
Molecular Mass: 200.25808
Monoisotopic Mass: 200.06194863
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1cc(CN)ccc1)C
Canonical SMILES:
NCc1cccc(c1)NS(=O)(=O)C
InChI:
InChI=1S/C8H12N2O2S/c1-13(11,12)10-8-4-2-3-7(5-8)6-9/h2-5,10H,6,9H2,1H3
InChIKey:
FPVJHDMFGIXROX-UHFFFAOYSA-N

Cite this record

CBID:256368 http://www.chembase.cn/molecule-256368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(aminomethyl)phenyl]methanesulfonamide
IUPAC Traditional name
N-[3-(aminomethyl)phenyl]methanesulfonamide
Synonyms
N-[3-(aminomethyl)phenyl]methanesulfonamide
N-(3-AMINOMETHYL-PHENYL)-METHANESULFONAMIDE
CAS Number
114100-09-3
MDL Number
MFCD05663962
PubChem SID
164312278
PubChem CID
10495443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10495443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.935429  H Acceptors
H Donor LogD (pH = 5.5) -3.4711604 
LogD (pH = 7.4) -2.2854462  Log P -0.99072754 
Molar Refractivity 51.2146 cm3 Polarizability 20.846832 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
126 - 128°C expand Show data source
Hydrophobicity(logP)
-0.097 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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