![CAS 1034835-89-6 N-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]-1,2-diphenylethyl]-4-Methyl- BenzenesulfonaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1034835-89-6.gif)
CAS RN: 1034835-89-6
N-[(1R,2R)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]-1,2-diphenylethyl]-4-Methyl- BenzenesulfonaMide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250210 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1034835-89-6
- Purity/Analytical Methods: >99.0%
1034835-89-6 / N-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
N-[(1R,2R)-2-[(11bS)-3,5-Dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]-1,2-diphenylethyl]-4-methylbenzenesulfonamide | (11bS)-N-(2-(3H-Dinaphtho[2,1-c:1',2'-e]azepin-4(5H)-yl)-1,2-diphenylethyl)-4-methylbenzenesulfonamide | (11bR)-N-(2-(3H-dinaphtho[2,1-c:1',2'-e]azepin-4(5H)-yl)-1,2-diphenylethyl)-4-methylbenzenesulfonamide
Basic Information
CAS
1034835-89-6
Multi CAS
No
Molecular Formula
C43H36N2O2S
Molecular Weight
644.800000
Exact Mass
644.249750
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(C3=CC=CC=C3)N4CC5=C(C6=CC=CC=C6C=C5)C7=C(C4)C=CC8=CC=CC=C87
InChI
InChI=1S/C43H36N2O2S/c1-30-20-26-37(27-21-30)48(46,47)44-42(33-14-4-2-5-15-33)43(34-16-6-3-7-17-34)45-28-35-24-22-31-12-8-10-18-38(31)40(35)41-36(29-45)25-23-32-13-9-11-19-39(32)41/h2-27,42-44H,28-29H2,1H3
InChIKey
WCFXEHKNEPFTKE-UHFFFAOYSA-N
Synonyms
N-[(1R,2R)-2-[(11bS)-3,5-Dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
(11bS)-N-(2-(3H-Dinaphtho[2,1-c:1',2'-e]azepin-4(5H)-yl)-1,2-diphenylethyl)-4-methylbenzenesulfonamide
(11bR)-N-(2-(3H-dinaphtho[2,1-c:1',2'-e]azepin-4(5H)-yl)-1,2-diphenylethyl)-4-methylbenzenesulfonamide
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
38
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
196
TPSA
49.41
LogP / Solubility
WLOGP
9.75
MLOGP
8.63
XLogP3
9.5
Consensus LogP
9.29
Log S (ESOL)
-10.1
Class (ESOL)
Insoluble
Log S (Ali)
-11.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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