CAS RN: 100872-42-2
2-(Benzylsulfonyl)-1{H}-benzimidazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250610 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS100872-42-2
- Purity/Analytical Methods: >99.0%
100872-42-2 / 2-benzylsulfonyl-1H-benzimidazole
2-benzylsulfonyl-1H-benzimidazole | 2-phenylmethanesulfonyl-1H-1,3-benzodiazole | Benzimidazole, 2-(benzylsulfonyl)-
Basic Information
CAS
100872-42-2
Multi CAS
No
Molecular Formula
C14H12N2O2S
Molecular Weight
272.320000
Exact Mass
272.061949
SMILES
C1=CC=C(C=C1)CS(=O)(=O)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C14H12N2O2S/c17-19(18,10-11-6-2-1-3-7-11)14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
InChIKey
CCNODZZYRVNSFO-UHFFFAOYSA-N
Synonyms
2-benzylsulfonyl-1H-benzimidazole
2-phenylmethanesulfonyl-1H-1,3-benzodiazole
Benzimidazole, 2-(benzylsulfonyl)-
2-(benzylsulfonyl)-1H-benzo[d]imidazole
2-(benzylsulfonyl)-1{H}-benzimidazole
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.43
TPSA
62.82
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-2.58
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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