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CAS 187831-02-3 Methanesulfonamide, N-(4-acetylphenyl)-N-(methylsulfonyl)- molecular structure lightbox
CAS RN: 187831-02-3

Methanesulfonamide, N-(4-acetylphenyl)-N-(methylsulfonyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260430 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS187831-02-3
  • Purity/Analytical Methods: >99.0%
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187831-02-3 / N-(4-acetylphenyl)-N-methylsulfonylmethanesulfonamide

Standard CAS: 187831-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187831-02-3
Multi CAS
No
Molecular Formula
C10H13NO5S2
Molecular Weight
291.300000
Exact Mass
291.023515
SMILES
CC(=O)C1=CC=C(C=C1)N(S(=O)(=O)C)S(=O)(=O)C
InChI
InChI=1S/C10H13NO5S2/c1-8(12)9-4-6-10(7-5-9)11(17(2,13)14)18(3,15)16/h4-7H,1-3H3
InChIKey
MKWXGSGTYZTMTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
68.61
TPSA
88.59

LogP / Solubility

WLOGP
0.61
MLOGP
0.55
XLogP3
0.3
Consensus LogP
0.49
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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