1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide

C21H32ClFN2O3S — CID 133239597

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H32ClFN2O3S/c1-3-5-7-16(4-2)14-24-21(26)17-10-12-25(13-11-17)29(27,28)15-18-19(22)8-6-9-20(18)23/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3,(H,24,26)
InChIKeyWHCDOIKAPOZZQA-UHFFFAOYSA-N
MW447.02 g/mol
LogP4.35
Rot. Bonds10

About 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide (PubChem CID 133239597) has the molecular formula C21H32ClFN2O3S and a molecular weight of 447.02 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide
PubChem CID133239597
Molecular FormulaC21H32ClFN2O3S
Molecular Weight447.02 g/mol
Exact Mass446.18
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H32ClFN2O3S/c1-3-5-7-16(4-2)14-24-21(26)17-10-12-25(13-11-17)29(27,28)15-18-19(22)8-6-9-20(18)23/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3,(H,24,26)
InChIKeyWHCDOIKAPOZZQA-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.02
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 133211188
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802496
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide
CID 133164334
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92647044
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132623033
N-(2-ethylhexyl)-1-phenylpiperidine-4-carboxamide
CID 17152439
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 30380253
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 99957515

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide (CID 133239597) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide is CCCCC(CC)CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide?
The InChIKey is WHCDOIKAPOZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClFN2O3S/c1-3-5-7-16(4-2)14-24-21(26)17-10-12-25(13-11-17)29(27,28)15-18-19(22)8-6-9-20(18)23/h6,8-9,16-17H,3-5,7,10-15H2,1-2H3,(H,24,26).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide has a molecular weight of 447.02 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide is sourced from PubChem (CID 133239597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).