CAS RN: 127-74-2
4′-(pyrimidin-2-ylsulphamoyl)acetanilide
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS127-74-2
- Purity/Analytical Methods: >99.0%
127-74-2 / N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
Basic Information
CAS
127-74-2
Multi CAS
No
Molecular Formula
C12H12N4O3S
Molecular Weight
292.320000
Exact Mass
292.063011
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
InChI
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
InChIKey
NJIZUWGMNCUKGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.59
TPSA
101.05
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
-0.2
Consensus LogP
0.71
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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