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CAS 1024448-59-6 1-(4-Chloro-2-nitrophenyl)sulfonyl-4-benzylpiperazine molecular structure lightbox
CAS RN: 1024448-59-6

1-(4-Chloro-2-nitrophenyl)sulfonyl-4-benzylpiperazine

  • Product code: SSC-003715
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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 1024448-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1024448-59-6 / 1-benzyl-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine

RN 1747 | RN-1747 | RN1747

Standard CAS: 1024448-59-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1024448-59-6
Multi CAS
No
Molecular Formula
C17H18ClN3O4S
Molecular Weight
395.900000
Exact Mass
395.070655
SMILES
C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H18ClN3O4S/c18-15-6-7-17(16(12-15)21(22)23)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKey
ZNLVYSJQUMALEO-UHFFFAOYSA-N
Synonyms
RN 1747 RN-1747 RN1747 1-benzyl-4-[(4-chloro-2-nitrobenzene)sulfonyl]piperazine 1-benzyl-4-((4-chloro-2-nitrobenzene)sulfonyl)piperazine

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
98.58
TPSA
83.76

LogP / Solubility

WLOGP
2.75
MLOGP
2.45
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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