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

C22H27FN2O3S — CID 133167121

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C22H27FN2O3S/c1-15-4-9-21(16(2)14-15)17(3)24-22(26)18-10-12-25(13-11-18)29(27,28)20-7-5-19(23)6-8-20/h4-9,14,17-18H,10-13H2,1-3H3,(H,24,26)
InChIKeyVBUURBYQOULZOQ-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.72
Rot. Bonds5

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

N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 133167121) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID133167121
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C22H27FN2O3S/c1-15-4-9-21(16(2)14-15)17(3)24-22(26)18-10-12-25(13-11-18)29(27,28)20-7-5-19(23)6-8-20/h4-9,14,17-18H,10-13H2,1-3H3,(H,24,26)
InChIKeyVBUURBYQOULZOQ-UHFFFAOYSA-N
XLogP3.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-difluorophenyl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46591322
N-[1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 133167103
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 28631738
1-(4-acetylphenyl)sulfonyl-N-[1-(2,4-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 112763783
1-(2,5-dimethylphenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 133255016
1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202361
1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202360
N-[1-(2,4-dimethylphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 132649676
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92509088
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 43916436
1-[(4-bromophenyl)methylsulfonyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92674415

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 133167121) is N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is VBUURBYQOULZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-15-4-9-21(16(2)14-15)17(3)24-22(26)18-10-12-25(13-11-18)29(27,28)20-7-5-19(23)6-8-20/h4-9,14,17-18H,10-13H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 133167121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).