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CAS 1216626-17-3 4-amino-5-ethylsulfonyl-2-methoxy-N-[[1-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-2-yl]methyl]benzamide molecular structure lightbox
CAS RN: 1216626-17-3

4-amino-5-ethylsulfonyl-2-methoxy-N-[[1-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-2-yl]methyl]benzamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250814 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-024304
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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: 0.001g
  • 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 1216626-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.001g ≥95% 0 Out of Stock Beijing Inquiry

1216626-17-3 / 4-amino-5-ethylsulfonyl-2-methoxy-N-[[1-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-2-yl]methyl]benzamide

Standard CAS: 1216626-17-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1216626-17-3
Multi CAS
No
Molecular Formula
C17H27N3O4S
Molecular Weight
374.500000
Exact Mass
374.203611
SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
InChI
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/i1D3,4D2
InChIKey
NTJOBXMMWNYJFB-SGEUAGPISA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.74
TPSA
101.73

LogP / Solubility

WLOGP
1.29
MLOGP
1.15
XLogP3
1.5
Consensus LogP
1.31
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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