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CAS 24476-55-9 4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile molecular structure lightbox
CAS RN: 24476-55-9

4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile

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Batchno.20260204 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS24476-55-9
  • Purity/Analytical Methods: >99.0%
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24476-55-9 / 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile

Standard CAS: 24476-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24476-55-9
Multi CAS
No
Molecular Formula
C19H20N2O2S
Molecular Weight
340.400000
Exact Mass
340.124549
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C#N)C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O2S/c1-16-7-9-18(10-8-16)24(22,23)21-13-11-19(15-20,12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
InChIKey
RQTVIKMRXYJTDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
92.9
TPSA
61.17

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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