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CAS 1171052-28-0 2-CHLORO-N-[5-(MORPHOLIN-4-YLSULFONYL)-2-PYRROLIDIN-1-YLPHENYL]ACETAMIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1171052-28-0

2-CHLORO-N-[5-(MORPHOLIN-4-YLSULFONYL)-2-PYRROLIDIN-1-YLPHENYL]ACETAMIDE HYDROCHLORIDE

  • Product code: SSC-016945
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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 1171052-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1171052-28-0 / 2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide;hydrochloride

2-chloro-N-[5-(morpholin-4-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]acetamide hydrochloride | 2-chloro-N-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]acetamide hydrochloride | 2-Chloro-N-(5-(morpholinosulfonyl)-2-(pyrrolidin-1-yl)phenyl)acetamide hydrochloride

Standard CAS: 1171052-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171052-28-0
Multi CAS
No
Molecular Formula
C16H23Cl2N3O4S
Molecular Weight
424.300000
Exact Mass
423.078633
SMILES
C1CCN(C1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)NC(=O)CCl.Cl
InChI
InChI=1S/C16H22ClN3O4S.ClH/c17-12-16(21)18-14-11-13(3-4-15(14)19-5-1-2-6-19)25(22,23)20-7-9-24-10-8-20;/h3-4,11H,1-2,5-10,12H2,(H,18,21);1H
InChIKey
SNNWKNMTVQEMQO-UHFFFAOYSA-N
Synonyms
2-chloro-N-[5-(morpholin-4-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]acetamide hydrochloride 2-chloro-N-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]acetamide hydrochloride 2-Chloro-N-(5-(morpholinosulfonyl)-2-(pyrrolidin-1-yl)phenyl)acetamide hydrochloride 2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide;hydrochloride MFCD08447133

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.06
TPSA
78.95

LogP / Solubility

WLOGP
1.91
MLOGP
1.7
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95

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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