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MFCD08165829 molecular structure
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2-(4-methylbenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine

ChemBase ID: 92926
Molecular Formular: C14H16N2O2S
Molecular Mass: 276.35404
Monoisotopic Mass: 276.09324876
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)C(c1cccnc1)CN
Canonical SMILES:
NCC(S(=O)(=O)c1ccc(cc1)C)c1cccnc1
InChI:
InChI=1S/C14H16N2O2S/c1-11-4-6-13(7-5-11)19(17,18)14(9-15)12-3-2-8-16-10-12/h2-8,10,14H,9,15H2,1H3
InChIKey:
LIZZJJAHNUGKEJ-UHFFFAOYSA-N

Cite this record

CBID:92926 http://www.chembase.cn/molecule-92926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylbenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine
IUPAC Traditional name
2-(4-methylbenzenesulfonyl)-2-(pyridin-3-yl)ethanamine
Synonyms
2-[(4-Methylphenyl)sulphonyl]-2-pyridin-3-ylethylamine
3-{2-Amino-1-[(4-methylphenyl)sulphonyl]ethyl}pyridine
MDL Number
MFCD08165829
PubChem SID
162079624
PubChem CID
16641343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9755 external link Add to cart Please log in.
Data Source Data ID
PubChem 16641343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.413185  H Acceptors
H Donor LogD (pH = 5.5) -0.8532811 
LogD (pH = 7.4) 0.83557045  Log P 1.4009382 
Molar Refractivity 74.8057 cm3 Polarizability 30.12657 Å3
Polar Surface Area 73.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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