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CAS 133099-09-9 (S)-3-(1-Cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine molecular structure lightbox
CAS RN: 133099-09-9

(S)-3-(1-Cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133099-09-9
  • Purity/Analytical Methods: >99.0%
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133099-09-9 / 2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

Standard CAS: 133099-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133099-09-9
Multi CAS
No
Molecular Formula
C25H24N2O2S
Molecular Weight
416.500000
Exact Mass
416.155849
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H](C2)C(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H24N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-16-23(18-27)25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3/t23-/m1/s1
InChIKey
XPQZNOFTICUMIN-HSZRJFAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
117.32
TPSA
61.17

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
4.7
Consensus LogP
4.41
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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