![CAS 474960-44-6 2-Bromo-N-[4-chloro-3-[[(3R)-1-methyl-3-pyrrolidinyl]oxy]phenyl]-4,5-dimethoxybenzenesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/474960-44-6.gif)
CAS RN: 474960-44-6
2-Bromo-N-[4-chloro-3-[[(3R)-1-methyl-3-pyrrolidinyl]oxy]phenyl]-4,5-dimethoxybenzenesulfonamide
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS474960-44-6
- Purity/Analytical Methods: >99.0%
474960-44-6 / 2-bromo-N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxybenzenesulfonamide
Basic Information
CAS
474960-44-6
Multi CAS
Yes
Molecular Formula
C19H22BRCLN2O5S
Molecular Weight
505.800000
Exact Mass
504.012130
InChI
InChI=1S/C19H22BrClN2O5S/c1-23-7-6-13(11-23)28-16-8-12(4-5-15(16)21)22-29(24,25)19-10-18(27-3)17(26-2)9-14(19)20/h4-5,8-10,13,22H,6-7,11H2,1-3H3/t13-/m0/s1
InChIKey
KQCZCINJGIRLCD-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
116.04
TPSA
77.1
LogP / Solubility
WLOGP
4
MLOGP
3.56
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
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
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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