CAS RN: 1024505-63-2
1024505-63-2
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1024505-63-2
- Purity/Analytical Methods: >99.0%
1024505-63-2 / 4-bromo-N-(2,5-diethoxyphenyl)benzenesulfonamide
4-bromo-N-(2,5-diethoxyphenyl)benzenesulfonamide | MFCD11729802 | AKOS034373948
Basic Information
CAS
1024505-63-2
Multi CAS
No
Molecular Formula
C16H18BrNO4S
Molecular Weight
400.300000
Exact Mass
399.013990
SMILES
CCOC1=CC(=C(C=C1)OCC)NS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H18BrNO4S/c1-3-21-13-7-10-16(22-4-2)15(11-13)18-23(19,20)14-8-5-12(17)6-9-14/h5-11,18H,3-4H2,1-2H3
InChIKey
SXPRCPPHQJLXBR-UHFFFAOYSA-N
Synonyms
4-bromo-N-(2,5-diethoxyphenyl)benzenesulfonamide
MFCD11729802
AKOS034373948
BS-45647
CS-0201984
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.73
TPSA
64.63
LogP / Solubility
WLOGP
4.05
MLOGP
3.59
XLogP3
3.6
Consensus LogP
3.75
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
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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