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CAS 135529-19-0 N-(4-((4-((5-methyl-3-isoxazolyl) amino) sulfonyl) phenyl) sulfonyl) phenyl) acetamide molecular structure lightbox
CAS RN: 135529-19-0

N-(4-((4-((5-methyl-3-isoxazolyl) amino) sulfonyl) phenyl) sulfonyl) phenyl) acetamide

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  • Product code: LINN905358
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135529-19-0 / N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide

Standard CAS: 135529-19-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135529-19-0
Multi CAS
No
Molecular Formula
C18H18N4O6S2
Molecular Weight
450.500000
Exact Mass
450.066777
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C18H18N4O6S2/c1-12-11-18(20-28-12)22-30(26,27)17-9-5-15(6-10-17)21-29(24,25)16-7-3-14(4-8-16)19-13(2)23/h3-11,21H,1-2H3,(H,19,23)(H,20,22)
InChIKey
SQPUFLYSLCMEPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
110.04
TPSA
147.47

LogP / Solubility

WLOGP
2.54
MLOGP
2.27
XLogP3
1.3
Consensus LogP
2.04
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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