![CAS 113558-89-7 N-[4-[[1-[2-(6-METHYL-2-PYRIDINYL)ETHYL]-4-PIPERIDINYL]CARBONYL]PHENYL]METHANESULFONAMIDE DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113558-89-7.gif)
CAS RN: 113558-89-7
N-[4-[[1-[2-(6-METHYL-2-PYRIDINYL)ETHYL]-4-PIPERIDINYL]CARBONYL]PHENYL]METHANESULFONAMIDE DIHYDROCHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS113558-89-7
- Purity/Analytical Methods: >99.0%
113558-89-7 / N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
E-4031 | E 4031 | E4031
Basic Information
CAS
113558-89-7
Multi CAS
Yes
Molecular Formula
C21H27N3O3S
Molecular Weight
401.500000
Exact Mass
401.177313
SMILES
CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
InChI
InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
InChIKey
SRUISGSHWFJION-UHFFFAOYSA-N
Synonyms
E-4031
E 4031
E4031
1L1K8X5DF9
DTXSID00150458
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
111.08
TPSA
79.37
LogP / Solubility
WLOGP
2.9
MLOGP
2.58
XLogP3
2.4
Consensus LogP
2.63
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 113561-60-7 4-(5-chloro-1H-benzo[d]imidazol-2-yl)phenol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113561-60-7.gif)
![CAS 113570-68-6 2H-PYRIDO[1,2-A]PYRAZINE, OCTAHYDRO-, DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113570-68-6.gif)
