CAS RN: 226398-62-5
4-(4-BROMO-BENZENESULFONYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS226398-62-5
- Purity/Analytical Methods: >99.0%
226398-62-5 / tert-butyl 4-(4-bromophenyl)sulfonylpiperidine-1-carboxylate
Basic Information
CAS
226398-62-5
Multi CAS
No
Molecular Formula
C16H22BrNO4S
Molecular Weight
404.300000
Exact Mass
403.045290
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)S(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)18-10-8-14(9-11-18)23(20,21)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKey
YRZKFSDUCCEPDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
92.16
TPSA
63.68
LogP / Solubility
WLOGP
3.62
MLOGP
3.21
XLogP3
3.3
Consensus LogP
3.38
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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