1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide

C21H32Cl2N2O3S — CID 133164334

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H32Cl2N2O3S/c1-3-5-7-16(4-2)13-24-21(26)18-8-6-11-25(14-18)29(27,28)15-17-9-10-19(22)20(23)12-17/h9-10,12,16,18H,3-8,11,13-15H2,1-2H3,(H,24,26)
InChIKeyVLFKSCYJXVYBPT-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.87
Rot. Bonds10

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

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide (PubChem CID 133164334) has the molecular formula C21H32Cl2N2O3S and a molecular weight of 463.47 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide
PubChem CID133164334
Molecular FormulaC21H32Cl2N2O3S
Molecular Weight463.47 g/mol
Exact Mass462.15
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H32Cl2N2O3S/c1-3-5-7-16(4-2)13-24-21(26)18-8-6-11-25(14-18)29(27,28)15-17-9-10-19(22)20(23)12-17/h9-10,12,16,18H,3-8,11,13-15H2,1-2H3,(H,24,26)
InChIKeyVLFKSCYJXVYBPT-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-(diethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 98054329
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-3-carboxamide
CID 125087730
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799
(3S)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92674116
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 56581953
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133160311
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide
CID 133239597

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide (CID 133164334) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide is CCCCC(CC)CNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide?
The InChIKey is VLFKSCYJXVYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N2O3S/c1-3-5-7-16(4-2)13-24-21(26)18-8-6-11-25(14-18)29(27,28)15-17-9-10-19(22)20(23)12-17/h9-10,12,16,18H,3-8,11,13-15H2,1-2H3,(H,24,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide?
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-3-carboxamide is sourced from PubChem (CID 133164334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).