CAS RN: 332354-59-3
4-bromo-N-(3,4-dimethoxyphenyl)-benzenesulfonamide（WS203351）
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS332354-59-3
- Purity/Analytical Methods: >99.0%
332354-59-3 / 4-bromo-N-(3,4-dimethoxyphenyl)benzenesulfonamide
Basic Information
CAS
332354-59-3
Multi CAS
No
Molecular Formula
BC14H14O4RnS
Molecular Weight
372.240000
Exact Mass
370.982690
InChI
InChI=1S/C14H14BrNO4S/c1-19-13-8-5-11(9-14(13)20-2)16-21(17,18)12-6-3-10(15)4-7-12/h3-9,16H,1-2H3
InChIKey
HPVRTSMMPGQQHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.5
TPSA
64.63
LogP / Solubility
WLOGP
3.27
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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