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CAS 235100-91-1 2-[Bis(Methylsulfonyl)aMino]benzonitrile molecular structure lightbox
CAS RN: 235100-91-1

2-[Bis(Methylsulfonyl)aMino]benzonitrile

  • Product code: SSC-113710
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 235100-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Hong Kong Inquiry
5g ≥97% 3 In Stock Shenzhen Inquiry
0.1g ≥97% 1 In Stock Shenzhen Inquiry
0.25g ≥97% 1 In Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry

235100-91-1 / N-(2-cyanophenyl)-N-methylsulfonylmethanesulfonamide

Standard CAS: 235100-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
235100-91-1
Multi CAS
No
Molecular Formula
C9H10N2O4S2
Molecular Weight
274.300000
Exact Mass
274.008199
SMILES
CS(=O)(=O)N(C1=CC=CC=C1C#N)S(=O)(=O)C
InChI
InChI=1S/C9H10N2O4S2/c1-16(12,13)11(17(2,14)15)9-6-4-3-5-8(9)7-10/h3-6H,1-2H3
InChIKey
WQIXEXYWRAYERZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
63.32
TPSA
95.31

LogP / Solubility

WLOGP
0.28
MLOGP
0.26
XLogP3
0.7
Consensus LogP
0.41
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-4.19

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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