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CAS 1189891-99-3 N-Acetyl Sulfamethazine-d4 molecular structure lightbox
CAS RN: 1189891-99-3

N-Acetyl Sulfamethazine-d4

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Batchno.20250201 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1189891-99-3
  • Purity/Analytical Methods: >99.0%
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1189891-99-3 / N-[2,3,5,6-tetradeuterio-4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

N(4)-Acetylsulfamethazine | N4-Acetylsulfamethazine | CHEBI:83457

Standard CAS: 1189891-99-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189891-99-3
Multi CAS
Yes
Molecular Formula
C14H16N4O3S
Molecular Weight
324.390000
Exact Mass
324.119419
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])[2H])S(=O)(=O)NC2=NC(=CC(=N2)C)C)[2H]
InChI
InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)/i4D,5D,6D,7D
InChIKey
LJKAKWDUZRJNPJ-UGWFXTGHSA-N
Synonyms
N(4)-Acetylsulfamethazine N4-Acetylsulfamethazine CHEBI:83457 DTXSID50142848 NA-SMT cpd

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
83.06
TPSA
101.05

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
0.1
Consensus LogP
1.2
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-3.36

Drug-likeness / Medicinal Chemistry

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

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