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CAS 101768-64-3 4-[(4-CHLOROPHENYL)SULFONYL]PIPERIDINEHYDROCHLORIDE molecular structure lightbox
CAS RN: 101768-64-3

4-[(4-CHLOROPHENYL)SULFONYL]PIPERIDINEHYDROCHLORIDE

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  • Product code: starshine_CAS101768-64-3
  • Purity/Analytical Methods: >99.0%
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101768-64-3 / 4-(4-chlorophenyl)sulfonylpiperidine;hydrochloride

4-((4-Chlorophenyl)sulfonyl)piperidine hydrochloride | 4-[(4-Chlorophenyl)sulfonyl]piperidine hydrochloride | Piperidine, 4-[(4-chlorophenyl)sulfonyl]-, hydrochloride (1:1)

Standard CAS: 101768-64-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101768-64-3
Multi CAS
Yes
Molecular Formula
C11H15Cl2NO2S
Molecular Weight
296.200000
Exact Mass
295.020055
SMILES
C1CNCCC1S(=O)(=O)C2=CC=C(C=C2)Cl.Cl
InChI
InChI=1S/C11H14ClNO2S.ClH/c12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
InChIKey
SJYLTDPLFVFHFC-UHFFFAOYSA-N
Synonyms
4-((4-Chlorophenyl)sulfonyl)piperidine hydrochloride 4-[(4-Chlorophenyl)sulfonyl]piperidine hydrochloride Piperidine, 4-[(4-chlorophenyl)sulfonyl]-, hydrochloride (1:1) Piperidine, 4-((4-chlorophenyl)sulfonyl)-, hydrochloride (1:1) RefChem:509451

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.78
TPSA
46.17

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2.29
Consensus LogP
2.2
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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