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CAS 28200-40-0 N-(2-(Methylthio)ethyl)benzenesulfonamide molecular structure lightbox
CAS RN: 28200-40-0

N-(2-(Methylthio)ethyl)benzenesulfonamide

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Batchno.20260326 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
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28200-40-0 / N-(2-methylsulfanylethyl)benzenesulfonamide

N-(2-(Methylthio)ethyl)benzenesulfonamide | MFCD17648176 | SCHEMBL18498661

Standard CAS: 28200-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28200-40-0
Multi CAS
No
Molecular Formula
C9H13NO2S2
Molecular Weight
231.300000
Exact Mass
231.038771
SMILES
CSCCNS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H13NO2S2/c1-13-8-7-10-14(11,12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKey
QVZQXHMMRBBVKY-UHFFFAOYSA-N
Synonyms
N-(2-(Methylthio)ethyl)benzenesulfonamide MFCD17648176 SCHEMBL18498661 AKOS008959816 N-(2-methylsulfanylethyl)benzenesulfonamide

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.01
TPSA
46.17

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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