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CAS 872107-76-1 N-[5-(AZEPAN-1-YLSULFONYL)-2-METHOXYPHENYL]-2-CHLOROACETAMIDE molecular structure lightbox
CAS RN: 872107-76-1

N-[5-(AZEPAN-1-YLSULFONYL)-2-METHOXYPHENYL]-2-CHLOROACETAMIDE

  • Product code: SSC-196926
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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: 0.25g
  • 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 872107-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

872107-76-1 / N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-chloroacetamide

Standard CAS: 872107-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
872107-76-1
Multi CAS
No
Molecular Formula
C15H21CLN2O4S
Molecular Weight
360.900000
Exact Mass
360.091056
InChI
InChI=1S/C15H21ClN2O4S/c1-22-14-7-6-12(10-13(14)17-15(19)11-16)23(20,21)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,19)
InChIKey
BGQZHQYOHAZNRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.57
TPSA
75.71

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly 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)
-3.19

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
2.5

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