1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide

C23H28Cl2N2O4S — CID 133164371

IUPAC1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(OCCNC(=O)C2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1
InChIInChI=1S/C23H28Cl2N2O4S/c1-16-8-9-22(17(2)13-16)31-12-10-26-23(28)18-5-4-11-27(14-18)32(29,30)15-19-20(24)6-3-7-21(19)25/h3,6-9,13,18H,4-5,10-12,14-15H2,1-2H3,(H,26,28)
InChIKeyPYKRFDGPZVBDQN-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.35
Rot. Bonds8

About 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 133164371) has the molecular formula C23H28Cl2N2O4S and a molecular weight of 499.46 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID133164371
Molecular FormulaC23H28Cl2N2O4S
Molecular Weight499.46 g/mol
Exact Mass498.11
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(OCCNC(=O)C2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1
InChIInChI=1S/C23H28Cl2N2O4S/c1-16-8-9-22(17(2)13-16)31-12-10-26-23(28)18-5-4-11-27(14-18)32(29,30)15-19-20(24)6-3-7-21(19)25/h3,6-9,13,18H,4-5,10-12,14-15H2,1-2H3,(H,26,28)
InChIKeyPYKRFDGPZVBDQN-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.35
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-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165247
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125071394
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
N-[2-(2,4-dimethylphenoxy)ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 39944100
(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
N-[2-(2-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133254205
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 53282732
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98054801

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide (CID 133164371) is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide is Cc1ccc(OCCNC(=O)C2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is PYKRFDGPZVBDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4S/c1-16-8-9-22(17(2)13-16)31-12-10-26-23(28)18-5-4-11-27(14-18)32(29,30)15-19-20(24)6-3-7-21(19)25/h3,6-9,13,18H,4-5,10-12,14-15H2,1-2H3,(H,26,28).
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide?
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 499.46 g/mol, XLogP of 4.35, 8 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-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133164371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).