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

C23H28ClFN2O5S — CID 46778266

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC
InChIInChI=1S/C23H28ClFN2O5S/c1-15(17-7-8-21(31-2)22(13-17)32-3)26-23(28)16-9-11-27(12-10-16)33(29,30)14-18-19(24)5-4-6-20(18)25/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,26,28)
InChIKeyRKIKLWMLVCRSHG-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.92
Rot. Bonds8

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

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 46778266) has the molecular formula C23H28ClFN2O5S and a molecular weight of 499.00 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID46778266
Molecular FormulaC23H28ClFN2O5S
Molecular Weight499.00 g/mol
Exact Mass498.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC
InChIInChI=1S/C23H28ClFN2O5S/c1-15(17-7-8-21(31-2)22(13-17)32-3)26-23(28)16-9-11-27(12-10-16)33(29,30)14-18-19(24)5-4-6-20(18)25/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,26,28)
InChIKeyRKIKLWMLVCRSHG-UHFFFAOYSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132623033
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92647044
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28579072
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 30380253
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99959178
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43908095
1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 51940554
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551671
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43910041

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide (CID 46778266) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is RKIKLWMLVCRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O5S/c1-15(17-7-8-21(31-2)22(13-17)32-3)26-23(28)16-9-11-27(12-10-16)33(29,30)14-18-19(24)5-4-6-20(18)25/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,26,28).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 499.00 g/mol, XLogP of 3.92, 8 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-dimethoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46778266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).