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CAS 13595-48-7 2,6-Diazaspiro[3.3]heptane, 2,6-bis[(4-Methylphenyl)sulfonyl]- molecular structure lightbox
CAS RN: 13595-48-7

2,6-Diazaspiro[3.3]heptane, 2,6-bis[(4-Methylphenyl)sulfonyl]-

  • Product code: SSC-044511
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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: 1g
  • 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 13595-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13595-48-7 / 2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane

Standard CAS: 13595-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13595-48-7
Multi CAS
No
Molecular Formula
C19H22N2O4S2
Molecular Weight
406.500000
Exact Mass
406.102100
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN(C3)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C19H22N2O4S2/c1-15-3-7-17(8-4-15)26(22,23)20-11-19(12-20)13-21(14-19)27(24,25)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKey
SSBYIOBPVGLYQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
102.31
TPSA
74.76

LogP / Solubility

WLOGP
2
MLOGP
1.78
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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