![CAS 1628048-93-0 Benzenesulfonamide, 5-chloro-2-fluoro-N-[4-[4-[(trans-4-hydroxycyclohexyl)oxy]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628048-93-0.gif)
CAS RN: 1628048-93-0
Benzenesulfonamide, 5-chloro-2-fluoro-N-[4-[4-[(trans-4-hydroxycyclohexyl)oxy]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1628048-93-0
- Purity/Analytical Methods: >99.0%
1628048-93-0 / 5-chloro-2-fluoro-N-[4-[4-(4-hydroxycyclohexyl)oxy-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
Basic Information
CAS
1628048-93-0
Multi CAS
No
Molecular Formula
C23H21ClFN5O4S
Molecular Weight
518.000000
Exact Mass
517.098681
SMILES
C1CC(CCC1O)OC2=NC(=NC3=C2C=NN3)C4=CC=C(C=C4)NS(=O)(=O)C5=C(C=CC(=C5)Cl)F
InChI
InChI=1S/C23H21ClFN5O4S/c24-14-3-10-19(25)20(11-14)35(32,33)30-15-4-1-13(2-5-15)21-27-22-18(12-26-29-22)23(28-21)34-17-8-6-16(31)7-9-17/h1-5,10-12,16-17,30-31H,6-9H2,(H,26,27,28,29)
InChIKey
IKBMUGXVSJZWGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.23
TPSA
130.09
LogP / Solubility
WLOGP
4.3
MLOGP
3.82
XLogP3
4
Consensus LogP
4.04
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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