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CAS 1391609-03-2 2-(3-bromophenyl)-4,4-dimethyl-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide molecular structure lightbox
CAS RN: 1391609-03-2

2-(3-bromophenyl)-4,4-dimethyl-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

  • Product code: SSC-049541
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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 1391609-03-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1391609-03-2 / 2-(3-bromophenyl)-4,4-dimethyl-N-propan-2-yl-2,3-dihydro-1H-quinoline-6-sulfonamide

Standard CAS: 1391609-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391609-03-2
Multi CAS
No
Molecular Formula
C20H25BrN2O2S
Molecular Weight
437.400000
Exact Mass
436.082010
SMILES
CC(C)NS(=O)(=O)C1=CC2=C(C=C1)NC(CC2(C)C)C3=CC(=CC=C3)Br
InChI
InChI=1S/C20H25BrN2O2S/c1-13(2)23-26(24,25)16-8-9-18-17(11-16)20(3,4)12-19(22-18)14-6-5-7-15(21)10-14/h5-11,13,19,22-23H,12H2,1-4H3
InChIKey
JIJWPFJOTYHESL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
110.05
TPSA
58.2

LogP / Solubility

WLOGP
4.97
MLOGP
4.4
XLogP3
5.2
Consensus LogP
4.86
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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