CAS RN: 110698-62-9
N-benzyl-N-(4-(2-bromoacetyl)phenyl)methanesulfonamide(WXG01036)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250404 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS110698-62-9
- Purity/Analytical Methods: >99.0%
110698-62-9 / N-benzyl-N-[4-(2-bromoacetyl)phenyl]methanesulfonamide
N-benzyl-N-(4-(2-bromoacetyl)phenyl)methanesulfonamide | N-benzyl-N-[4-(2-bromoacetyl)phenyl]methanesulfonamide | SCHEMBL9689777
Basic Information
CAS
110698-62-9
Multi CAS
No
Molecular Formula
C16H16BrNO3S
Molecular Weight
382.300000
Exact Mass
381.003430
SMILES
CS(=O)(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=O)CBr
InChI
InChI=1S/C16H16BrNO3S/c1-22(20,21)18(12-13-5-3-2-4-6-13)15-9-7-14(8-10-15)16(19)11-17/h2-10H,11-12H2,1H3
InChIKey
UBCVNHCVNIFAFB-UHFFFAOYSA-N
Synonyms
N-benzyl-N-(4-(2-bromoacetyl)phenyl)methanesulfonamide
N-benzyl-N-[4-(2-bromoacetyl)phenyl]methanesulfonamide
SCHEMBL9689777
UBCVNHCVNIFAFB-UHFFFAOYSA-N
MFCD32869277
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
92.04
TPSA
54.45
LogP / Solubility
WLOGP
3.23
MLOGP
2.86
XLogP3
3
Consensus LogP
3.03
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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