1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide

C24H30Cl2N2O4S — CID 133165247

IUPAC1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCC(C)c1ccccc1OCCNC(=O)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C24H30Cl2N2O4S/c1-17(2)19-8-3-4-11-23(19)32-14-12-27-24(29)18-7-6-13-28(15-18)33(30,31)16-20-21(25)9-5-10-22(20)26/h3-5,8-11,17-18H,6-7,12-16H2,1-2H3,(H,27,29)
InChIKeyMFOQGJFKJBPNMH-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.85
Rot. Bonds9

About 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 133165247) has the molecular formula C24H30Cl2N2O4S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID133165247
Molecular FormulaC24H30Cl2N2O4S
Molecular Weight513.49 g/mol
Exact Mass512.13
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCC(C)c1ccccc1OCCNC(=O)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C24H30Cl2N2O4S/c1-17(2)19-8-3-4-11-23(19)32-14-12-27-24(29)18-7-6-13-28(15-18)33(30,31)16-20-21(25)9-5-10-22(20)26/h3-5,8-11,17-18H,6-7,12-16H2,1-2H3,(H,27,29)
InChIKeyMFOQGJFKJBPNMH-UHFFFAOYSA-N
XLogP4.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.85
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

1-(benzenesulfonyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165365
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164371
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 133164312
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
N-[2-(2-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133254205
N-[2-(2-chlorophenoxy)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239657
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 53282732
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635944
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635945
(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125071394

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide (CID 133165247) is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide is CC(C)c1ccccc1OCCNC(=O)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is MFOQGJFKJBPNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4S/c1-17(2)19-8-3-4-11-23(19)32-14-12-27-24(29)18-7-6-13-28(15-18)33(30,31)16-20-21(25)9-5-10-22(20)26/h3-5,8-11,17-18H,6-7,12-16H2,1-2H3,(H,27,29).
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide?
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 513.49 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133165247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).