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CAS 217326-48-2 N-(3,5-DICHLOROBENZENESULFONYL)-L-PROLINE molecular structure lightbox
CAS RN: 217326-48-2

N-(3,5-DICHLOROBENZENESULFONYL)-L-PROLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS217326-48-2
  • Purity/Analytical Methods: >99.0%
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217326-48-2 / (2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid

Standard CAS: 217326-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217326-48-2
Multi CAS
No
Molecular Formula
C11H11Cl2NO4S
Molecular Weight
324.200000
Exact Mass
322.978584
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H11Cl2NO4S/c12-7-4-8(13)6-9(5-7)19(17,18)14-3-1-2-10(14)11(15)16/h4-6,10H,1-3H2,(H,15,16)/t10-/m0/s1
InChIKey
SRQOBFXQILTASR-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.01
TPSA
74.68

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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