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1083326-57-1 molecular structure
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N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide

ChemBase ID: 797172
Molecular Formular: C14H23BN2O4S
Molecular Mass: 326.21942
Monoisotopic Mass: 326.14715863
SMILES and InChIs

SMILES:
CC(C)S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC(S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C14H23BN2O4S/c1-10(2)22(18,19)17-12-7-11(8-16-9-12)15-20-13(3,4)14(5,6)21-15/h7-10,17H,1-6H3
InChIKey:
HCDKDEUPWQAYFF-UHFFFAOYSA-N

Cite this record

CBID:797172 http://www.chembase.cn/molecule-797172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide
IUPAC Traditional name
N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide
Synonyms
N-(5-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)propane-2-sulfonaMide
CAS Number
1083326-57-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6138 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6138 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.7803335  H Acceptors
H Donor LogD (pH = 5.5) 2.0990634 
LogD (pH = 7.4) 2.0829751  Log P 2.0994 
Molar Refractivity 79.6544 cm3 Polarizability 33.957428 Å3
Polar Surface Area 77.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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