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CAS 116-45-0 4-amino-N-(5-bromo-4,6-dimethyl-2-pyrimidinyl)benzenesulphonamide molecular structure lightbox
CAS RN: 116-45-0

4-amino-N-(5-bromo-4,6-dimethyl-2-pyrimidinyl)benzenesulphonamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 1mg / 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS116-45-0
  • Purity/Analytical Methods: >99.0%
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116-45-0 / 4-amino-N-(5-bromo-4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

Sulfabrom | SULFABROMOMETHAZINE | 5-Bromosulfamethazine

Standard CAS: 116-45-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116-45-0
Multi CAS
Yes
Molecular Formula
C12H13BrN4O2S
Molecular Weight
357.230000
Exact Mass
355.994260
SMILES
CC1=C(C(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C)Br
InChI
InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
InChIKey
KWXCNODTHBHSIQ-UHFFFAOYSA-N
Synonyms
Sulfabrom SULFABROMOMETHAZINE 5-Bromosulfamethazine Bromosulfamethazine 4-amino-N-(5-bromo-4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.87
TPSA
97.97

LogP / Solubility

WLOGP
2.24
MLOGP
1.99
XLogP3
1
Consensus LogP
1.74
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

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

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