1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide

C25H32ClFN2O5S — CID 132623033

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OCC
InChIInChI=1S/C25H32ClFN2O5S/c1-4-33-23-10-9-19(15-24(23)34-5-2)17(3)28-25(30)18-11-13-29(14-12-18)35(31,32)16-20-21(26)7-6-8-22(20)27/h6-10,15,17-18H,4-5,11-14,16H2,1-3H3,(H,28,30)
InChIKeyPJTXRLZEVCASCR-UHFFFAOYSA-N
MW527.06 g/mol
LogP4.70
Rot. Bonds10

About 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 132623033) has the molecular formula C25H32ClFN2O5S and a molecular weight of 527.06 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID132623033
Molecular FormulaC25H32ClFN2O5S
Molecular Weight527.06 g/mol
Exact Mass526.17
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OCC
InChIInChI=1S/C25H32ClFN2O5S/c1-4-33-23-10-9-19(15-24(23)34-5-2)17(3)28-25(30)18-11-13-29(14-12-18)35(31,32)16-20-21(26)7-6-8-22(20)27/h6-10,15,17-18H,4-5,11-14,16H2,1-3H3,(H,28,30)
InChIKeyPJTXRLZEVCASCR-UHFFFAOYSA-N
XLogP4.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.06
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 94016374
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92647044
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92674146
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 30380253
N-[1-(4-ethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 132612610
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28579072
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551652
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551671
N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873121

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide (CID 132623033) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide is CCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OCC.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is PJTXRLZEVCASCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN2O5S/c1-4-33-23-10-9-19(15-24(23)34-5-2)17(3)28-25(30)18-11-13-29(14-12-18)35(31,32)16-20-21(26)7-6-8-22(20)27/h6-10,15,17-18H,4-5,11-14,16H2,1-3H3,(H,28,30).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 527.06 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 132623033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).