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CAS 333954-88-4 4-(4-CHLORO-BENZENESULFONYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 333954-88-4

4-(4-CHLORO-BENZENESULFONYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-139447
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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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 333954-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

333954-88-4 / tert-butyl 4-(4-chlorophenyl)sulfonylpiperidine-1-carboxylate

Standard CAS: 333954-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
333954-88-4
Multi CAS
Yes
Molecular Formula
C16H22CLNO4S
Molecular Weight
359.900000
Exact Mass
359.095807
InChI
InChI=1S/C16H22ClNO4S/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
QIOIWMKXKAAXTR-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
89.47
TPSA
63.68

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.27
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
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)
-2.42

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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