![CAS 1015608-87-3 1-BENZENESULFONYL-5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7835964.gif)
CAS RN: 1015608-87-3
1-BENZENESULFONYL-5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS1015608-87-3
- Purity/Analytical Methods: >99.0%
1015608-87-3 / 1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine
1-Benzenesulfonyl-5-chloro-1H-pyrrolo[2,3-b]pyridine | 5-CHLORO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE | 1H-PYRROLO[2,3-B]PYRIDINE, 5-CHLORO-1-(PHENYLSULFONYL)-
Basic Information
CAS
1015608-87-3
Multi CAS
Yes
Molecular Formula
C13H9ClN2O2S
Molecular Weight
292.740000
Exact Mass
292.007326
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC(=CN=C32)Cl
InChI
InChI=1S/C13H9ClN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
InChIKey
BKKBVYRYQZHHTM-UHFFFAOYSA-N
Synonyms
1-Benzenesulfonyl-5-chloro-1H-pyrrolo[2,3-b]pyridine
5-CHLORO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE
1H-PYRROLO[2,3-B]PYRIDINE, 5-CHLORO-1-(PHENYLSULFONYL)-
1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine
MFCD08741545
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
73.77
TPSA
51.96
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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