CAS RN: 1884640-99-6
4-Cyano-N-(1,2-dihydro-1,3-dimethyl-2-oxo-6-quinolinyl)benzenesulfonamide
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1884640-99-6
- Purity/Analytical Methods: >99.0%
1884640-99-6 / 4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
Basic Information
CAS
1884640-99-6
Multi CAS
No
Molecular Formula
C18H15N3O3S
Molecular Weight
353.400000
Exact Mass
353.083413
SMILES
CC1=CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)N(C1=O)C
InChI
InChI=1S/C18H15N3O3S/c1-12-9-14-10-15(5-8-17(14)21(2)18(12)22)20-25(23,24)16-6-3-13(11-19)4-7-16/h3-10,20H,1-2H3
InChIKey
BMVCSXFOQPYKKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.89
TPSA
91.96
LogP / Solubility
WLOGP
2.52
MLOGP
2.24
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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