CAS 886547-94-0|1-(Benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyrrolo[2,3-b]pyridine|1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine|1-(be...

General Information

Structure

Molecular Formula

C₁₉H₂₁BN₂O₄S

Molecular Mass

384.25704

Exact Mass

384.13150856

Charge

InChI

InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3

InChIKey

KZANVIJXSQABKR-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1cn(c2c1cccn2)S(=O)(=O)c1ccccc1

Isomeric Smiles

c12n(S(=O)(=O)c3ccccc3)cc(B3OC(C)(C)C(C)(C)O3)c1cccn2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.3577943

LogD (pH = 7.4)

4.3578

Log P

4.3578

Molar Refractivity

97.6156

Polarizability

41.37282

Polar Surface Area

70.42

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

Synonyms

1-(Benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyrrolo[2,3-b]pyridine1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine1-Phenylsulfonyl-7-azaindole-3-boronic acid pinacol ester1-Phenylsulfonyl-1H-pyrrolo[2,3-b]pyridine-3-boronic acid piinacol ester1-苯磺酰基-1H-吡咯[2,3-b]吡啶-3-硼酸频哪酯

IUPAC name

1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number