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CAS 1036479-03-4 1-(4-cyanophenyl)-N,N-dimethylmethanesulfonamide molecular structure lightbox
CAS RN: 1036479-03-4

1-(4-cyanophenyl)-N,N-dimethylmethanesulfonamide

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Batchno.20251104 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1036479-03-4
  • Purity/Analytical Methods: >99.0%
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1036479-03-4 / 1-(4-cyanophenyl)-N,N-dimethylmethanesulfonamide

1-(4-cyanophenyl)-N,N-dimethylmethanesulfonamide | MFCD11119471 | AKOS009084181

Standard CAS: 1036479-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1036479-03-4
Multi CAS
No
Molecular Formula
C10H12N2O2S
Molecular Weight
224.280000
Exact Mass
224.061949
SMILES
CN(C)S(=O)(=O)CC1=CC=C(C=C1)C#N
InChI
InChI=1S/C10H12N2O2S/c1-12(2)15(13,14)8-10-5-3-9(7-11)4-6-10/h3-6H,8H2,1-2H3
InChIKey
JSYGTIUQMVPZAG-UHFFFAOYSA-N
Synonyms
1-(4-cyanophenyl)-N,N-dimethylmethanesulfonamide MFCD11119471 AKOS009084181 BS-29960 DB-278591

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
57.47
TPSA
61.17

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.7
Consensus LogP
0.83
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.41

Drug-likeness / Medicinal Chemistry

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

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