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CAS 1020719-80-5 SULFADIMETHOXINE-D4 molecular structure lightbox
CAS RN: 1020719-80-5

SULFADIMETHOXINE-D4

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  • Product code: starshine_CAS1020719-80-5
  • Purity/Analytical Methods: >99.0%
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1020719-80-5 / 4-amino-2,3,5,6-tetradeuterio-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Sulfadimethoxine-d4 | Sulfadimethoxine D4 | Sulphadimethoxine D4

Standard CAS: 1020719-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1020719-80-5
Multi CAS
No
Molecular Formula
C12H14N4O4S
Molecular Weight
314.360000
Exact Mass
314.098683
SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=CC(=NC(=N2)OC)OC)[2H]
InChI
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/i3D,4D,5D,6D
InChIKey
ZZORFUFYDOWNEF-LNFUJOGGSA-N
Synonyms
Sulfadimethoxine-d4 Sulfadimethoxine D4 Sulphadimethoxine D4 4-amino-2,3,5,6-tetradeuterio-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide Redifal-d4

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
76.8
TPSA
116.43

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
1.6
Consensus LogP
1.09
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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