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CAS 1330180-22-7 N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide molecular structure lightbox
CAS RN: 1330180-22-7

N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide

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  • Product code: starshine_CAS1330180-22-7
  • Purity/Analytical Methods: >99.0%
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1330180-22-7 / N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide

Standard CAS: 1330180-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330180-22-7
Multi CAS
No
Molecular Formula
C13H12N2O5S
Molecular Weight
313.340000
Exact Mass
313.078076
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=CC(=C2)[N+](=O)[O-])NS(=O)(=O)C)[2H])[2H]
InChI
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3/i2D,3D,4D,5D,6D
InChIKey
HYWYRSMBCFDLJT-VIQYUKPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.08
TPSA
98.54

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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