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CAS 127-73-1 N-[4-[[(4-methyl-2-pyrimidinyl)amino]sulphonyl]phenyl]acetamide molecular structure lightbox
CAS RN: 127-73-1

N-[4-[[(4-methyl-2-pyrimidinyl)amino]sulphonyl]phenyl]acetamide

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Batchno.20250807 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS127-73-1
  • Purity/Analytical Methods: >99.0%
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127-73-1 / N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

Standard CAS: 127-73-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127-73-1
Multi CAS
No
Molecular Formula
C13H14N4O3S
Molecular Weight
306.340000
Exact Mass
306.078661
SMILES
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
InChIKey
PHFJZKMLXDFUNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.32
TPSA
101.05

LogP / Solubility

WLOGP
1.54
MLOGP
1.37
Consensus LogP
0.97
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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