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CAS 1020719-89-4 SULFATHIAZOLE-D4 molecular structure lightbox
CAS RN: 1020719-89-4

SULFATHIAZOLE-D4

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  • Product code: starshine_CAS1020719-89-4
  • Purity/Analytical Methods: >99.0%
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1020719-89-4 / 4-amino-2,3,5,6-tetradeuterio-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-amino-2,3,5,6-tetradeuterio-N-(1,3-thiazol-2-yl)benzenesulfonamide | RefChem:517527 | 973-738-2

Standard CAS: 1020719-89-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020719-89-4
Multi CAS
Yes
Molecular Formula
C9H9N3O2S2
Molecular Weight
259.300000
Exact Mass
259.038726
SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=NC=CS2)[2H]
InChI
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)/i1D,2D,3D,4D
InChIKey
JNMRHUJNCSQMMB-RHQRLBAQSA-N
Synonyms
4-amino-2,3,5,6-tetradeuterio-N-(1,3-thiazol-2-yl)benzenesulfonamide RefChem:517527 973-738-2 Sulfathiazole-d4 Sulfathiazole D4

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.78
TPSA
85.08

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
0.1
Consensus LogP
0.99
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
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] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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