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CAS 420831-40-9 3-(azepan-1-ylsulfonyl)-N-(3-broMophenyl)benzaMide molecular structure lightbox
CAS RN: 420831-40-9

3-(azepan-1-ylsulfonyl)-N-(3-broMophenyl)benzaMide

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  • Product code: starshine_CAS420831-40-9
  • Purity/Analytical Methods: >99.0%
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420831-40-9 / 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide

Standard CAS: 420831-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
420831-40-9
Multi CAS
No
Molecular Formula
BC19H21O3Rn2S
Molecular Weight
437.400000
Exact Mass
436.045630
InChI
InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
InChIKey
IYAYHZZWYNXHEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
105.76
TPSA
66.48

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
3.8
Consensus LogP
3.95
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
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)
-2.36

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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