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CAS 734546-72-6 3-AMINO-4-(4-CHLORO-PHENYLSULFANYL)-N,N-DIETHYL-BENZENESULFONAMIDE molecular structure lightbox
CAS RN: 734546-72-6

3-AMINO-4-(4-CHLORO-PHENYLSULFANYL)-N,N-DIETHYL-BENZENESULFONAMIDE

  • Product code: SSC-182909
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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 734546-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

734546-72-6 / 3-amino-4-(4-chlorophenyl)sulfanyl-N,N-diethylbenzenesulfonamide

Standard CAS: 734546-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
734546-72-6
Multi CAS
No
Molecular Formula
C16H19CLN2O2S2
Molecular Weight
370.900000
Exact Mass
370.057648
InChI
InChI=1S/C16H19ClN2O2S2/c1-3-19(4-2)23(20,21)14-9-10-16(15(18)11-14)22-13-7-5-12(17)6-8-13/h5-11H,3-4,18H2,1-2H3
InChIKey
WJQTYYMUKRRTPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
96.54
TPSA
63.4

LogP / Solubility

WLOGP
4.1
MLOGP
3.63
XLogP3
4.4
Consensus LogP
4.04
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

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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