1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide

C22H28N2O4S — CID 133166023

IUPAC1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCc1cccc(OCCNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1C
InChIInChI=1S/C22H28N2O4S/c1-17-8-6-12-21(18(17)2)28-15-13-23-22(25)19-9-7-14-24(16-19)29(26,27)20-10-4-3-5-11-20/h3-6,8,10-12,19H,7,9,13-16H2,1-2H3,(H,23,25)
InChIKeyGCOSMYFXPLDDQK-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.90
Rot. Bonds7

About 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 133166023) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID133166023
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCc1cccc(OCCNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1C
InChIInChI=1S/C22H28N2O4S/c1-17-8-6-12-21(18(17)2)28-15-13-23-22(25)19-9-7-14-24(16-19)29(26,27)20-10-4-3-5-11-20/h3-6,8,10-12,19H,7,9,13-16H2,1-2H3,(H,23,25)
InChIKeyGCOSMYFXPLDDQK-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 98879211
1-(benzenesulfonyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165365
N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254219
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
1-(benzenesulfonyl)-N-[3-(2-hydroxyethoxy)propyl]piperidine-3-carboxamide
CID 75451639
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 9224222
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
(3R)-1-(benzenesulfonyl)-N-[3-(2-ethoxyphenyl)propyl]piperidine-3-carboxamide
CID 100659406
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 134025693

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide (CID 133166023) is 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide is Cc1cccc(OCCNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1C.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is GCOSMYFXPLDDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-8-6-12-21(18(17)2)28-15-13-23-22(25)19-9-7-14-24(16-19)29(26,27)20-10-4-3-5-11-20/h3-6,8,10-12,19H,7,9,13-16H2,1-2H3,(H,23,25).
What are the key properties of 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133166023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).