![CAS 761440-11-3 BenzenesulfonaMide, 2-[(2,5-dichloro-4-pyriMidinyl)aMino]-N-Methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/761440-11-3.gif)
CAS RN: 761440-11-3
BenzenesulfonaMide, 2-[(2,5-dichloro-4-pyriMidinyl)aMino]-N-Methyl-
- Product code: SSC-185588
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
761440-11-3 / 2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
Basic Information
CAS
761440-11-3
Multi CAS
No
Molecular Formula
C11H10CL2N4O2S
Molecular Weight
333.200000
Exact Mass
331.990152
InChI
InChI=1S/C11H10Cl2N4O2S/c1-14-20(18,19)9-5-3-2-4-8(9)16-10-7(12)6-15-11(13)17-10/h2-6,14H,1H3,(H,15,16,17)
InChIKey
CUBHDXYOAVGZNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.02
TPSA
83.98
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
3.2
Consensus LogP
2.6
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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