![CAS 891016-02-7 N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/891016-02-7.gif)
CAS RN: 891016-02-7
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS891016-02-7
- Purity/Analytical Methods: >99.0%
891016-02-7 / N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
Basic Information
CAS
891016-02-7
Multi CAS
Yes
Molecular Formula
C23H31N3O3S
Molecular Weight
429.600000
Exact Mass
429.208613
InChI
InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3
InChIKey
OVTXOMMQHRIKGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
119.59
TPSA
61.88
LogP / Solubility
WLOGP
3.11
MLOGP
2.76
XLogP3
3.8
Consensus LogP
3.22
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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