CAS RN: 19992-50-8
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6 package records4 with current stock2 grade groups
- Product code: starshine_CAS19992-50-8
- Purity/Analytical Methods: >99.0%
19992-50-8 / 4-[(1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
Basic Information
CAS
19992-50-8
Multi CAS
No
Molecular Formula
C16H12N2O4S
Molecular Weight
328.300000
Exact Mass
328.051778
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C16H12N2O4S/c17-23(21,22)11-7-5-10(6-8-11)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H,(H2,17,21,22)
InChIKey
CSYFFQVEQXEIAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.62
TPSA
106.33
LogP / Solubility
WLOGP
1.71
MLOGP
1.52
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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