CAS RN: 1014613-05-8
4-Bromo-2-methyl-1-phenylsulfonyl-7-azaindole
- Product code: SSC-002278
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1014613-05-8 / 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine
4-BROMO-2-METHYL-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE | 1-(benzenesulfonyl)-4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine | MFCD13191645
Basic Information
CAS
1014613-05-8
Multi CAS
Yes
Molecular Formula
C14H11BrN2O2S
Molecular Weight
351.220000
Exact Mass
349.972460
SMILES
CC1=CC2=C(C=CN=C2N1S(=O)(=O)C3=CC=CC=C3)Br
InChI
InChI=1S/C14H11BrN2O2S/c1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
XYWYPNRYJVGINH-UHFFFAOYSA-N
Synonyms
4-BROMO-2-METHYL-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE
1-(benzenesulfonyl)-4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
MFCD13191645
1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine
1H-PYRROLO[2,3-B]PYRIDINE, 4-BROMO-2-METHYL-1-(PHENYLSULFONYL)-
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.2
TPSA
51.96
LogP / Solubility
WLOGP
3.34
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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