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CAS 206549-55-5 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide molecular structure lightbox
CAS RN: 206549-55-5

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260508 500μg In stock Shanghai Inquiry
  • Product code: starshine_CAS206549-55-5
  • Purity/Analytical Methods: >99.0%
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206549-55-5 / 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide

Standard CAS: 206549-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206549-55-5
Multi CAS
No
Molecular Formula
C27H33N3O5S
Molecular Weight
511.600000
Exact Mass
511.214092
SMILES
CCN(CC)CC1=CC(=C(C(=C1)C)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO
InChI
InChI=1S/C27H33N3O5S/c1-5-29(6-2)18-22-16-20(3)26(25(17-22)27(31)28-32)30(19-21-10-8-7-9-11-21)36(33,34)24-14-12-23(35-4)13-15-24/h7-17,32H,5-6,18-19H2,1-4H3,(H,28,31)
InChIKey
WRNMBFWQBKEBIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
2
Molar refractivity
139.86
TPSA
99.18

LogP / Solubility

WLOGP
4.36
MLOGP
3.87
XLogP3
3.8
Consensus LogP
4.01
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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