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628298-58-8 molecular structure
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3-(aminomethyl)benzene-1-sulfonamide

ChemBase ID: 115645
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(CN)ccc1)N
Canonical SMILES:
NCc1cccc(c1)S(=O)(=O)N
InChI:
InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
InChIKey:
HNENXADRSCEPIJ-UHFFFAOYSA-N

Cite this record

CBID:115645 http://www.chembase.cn/molecule-115645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)benzene-1-sulfonamide
IUPAC Traditional name
3-(aminomethyl)benzenesulfonamide
Synonyms
3-(Aminomethyl)benzenesulfonamide
3-(aminomethyl)benzene-1-sulfonamide
3-(aminomethyl)benzenesulfonamide hydrochloride
CAS Number
628298-58-8
MDL Number
MFCD09727958
PubChem SID
162106979
PubChem CID
16781260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16781260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.206977  H Acceptors
H Donor LogD (pH = 5.5) -3.1646893 
LogD (pH = 7.4) -1.7710233  Log P -0.5133489 
Molar Refractivity 46.6893 cm3 Polarizability 18.980175 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.373 expand Show data source
Hydrophobicity(logP)
-0.743 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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