1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide

C21H23F3N2O5S2 — CID 71541261

IUPAC1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H23F3N2O5S2/c1-14-3-8-19(15(2)13-14)33(30,31)26-11-9-16(10-12-26)20(27)25-17-4-6-18(7-5-17)32(28,29)21(22,23)24/h3-8,13,16H,9-12H2,1-2H3,(H,25,27)
InChIKeyYLMAGHDZWWDCIQ-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.64
Rot. Bonds5

About 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide

1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide (PubChem CID 71541261) has the molecular formula C21H23F3N2O5S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide
PubChem CID71541261
Molecular FormulaC21H23F3N2O5S2
Molecular Weight504.55 g/mol
Exact Mass504.10
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H23F3N2O5S2/c1-14-3-8-19(15(2)13-14)33(30,31)26-11-9-16(10-12-26)20(27)25-17-4-6-18(7-5-17)32(28,29)21(22,23)24/h3-8,13,16H,9-12H2,1-2H3,(H,25,27)
InChIKeyYLMAGHDZWWDCIQ-UHFFFAOYSA-N
XLogP3.64
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
1-[4-(2-ketopyrrolidino)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]isonipecotamide
CID 17585068
N-(3-oxo-3-{[3-(trifluoromethyl)phenyl]amino}propyl)-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17584548
1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26412245
1-(2,4-dimethylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 26641666
1-(2,4-dimethylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 45741848
1-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
CID 1076450
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1209552
N-(4-fluorophenyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butanamide
CID 2136138
2-[(4-methylphenyl)thio]-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide
CID 2948127
1-(phenylsulfonyl)-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 5132307
N-(4-sulfamoylphenyl)-3-tosylpropanamide
CID 7254292

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide (CID 71541261) is 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide?
The InChIKey is YLMAGHDZWWDCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S2/c1-14-3-8-19(15(2)13-14)33(30,31)26-11-9-16(10-12-26)20(27)25-17-4-6-18(7-5-17)32(28,29)21(22,23)24/h3-8,13,16H,9-12H2,1-2H3,(H,25,27).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide?
1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 71541261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).