N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C22H27FN2O5S — CID 2968136

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H27FN2O5S/c1-29-20-10-5-16(14-21(20)30-2)11-12-24-22(26)17-4-3-13-25(15-17)31(27,28)19-8-6-18(23)7-9-19/h5-10,14,17H,3-4,11-13,15H2,1-2H3,(H,24,26)
InChIKeyVRJJKLAUXMKNMZ-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.60
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2968136) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2968136
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H27FN2O5S/c1-29-20-10-5-16(14-21(20)30-2)11-12-24-22(26)17-4-3-13-25(15-17)31(27,28)19-8-6-18(23)7-9-19/h5-10,14,17H,3-4,11-13,15H2,1-2H3,(H,24,26)
InChIKeyVRJJKLAUXMKNMZ-UHFFFAOYSA-N
XLogP2.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872836
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168043
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 48586860

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 2968136) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VRJJKLAUXMKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-29-20-10-5-16(14-21(20)30-2)11-12-24-22(26)17-4-3-13-25(15-17)31(27,28)19-8-6-18(23)7-9-19/h5-10,14,17H,3-4,11-13,15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2968136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).