CAS RN: 654682-86-7
4-(Morpholine-4-sulfonyl)-benzoyl chloride
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS654682-86-7
- Purity/Analytical Methods: >99.0%
654682-86-7 / 4-morpholin-4-ylsulfonylbenzoyl chloride
Basic Information
CAS
654682-86-7
Multi CAS
No
Molecular Formula
C11H12CLNO4S
Molecular Weight
289.740000
Exact Mass
289.017557
InChI
InChI=1S/C11H12ClNO4S/c12-11(14)9-1-3-10(4-2-9)18(15,16)13-5-7-17-8-6-13/h1-4H,5-8H2
InChIKey
UKILBGHYXVLCGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
66.2
TPSA
63.68
LogP / Solubility
WLOGP
1.09
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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