N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H23F3N2O5S2 — CID 23642175

IUPACN-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O5S2/c1-25(33(30,31)17-7-5-6-15(14-17)21(22,23)24)16-10-12-26(13-11-16)20(27)18-8-3-4-9-19(18)32(2,28)29/h3-9,14,16H,10-13H2,1-2H3
InChIKeyZIMPDMWFLXDFDG-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.03
Rot. Bonds5

About N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 23642175) has the molecular formula C21H23F3N2O5S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID23642175
Molecular FormulaC21H23F3N2O5S2
Molecular Weight504.55 g/mol
Exact Mass504.10
IUPAC NameN-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O5S2/c1-25(33(30,31)17-7-5-6-15(14-17)21(22,23)24)16-10-12-26(13-11-16)20(27)18-8-3-4-9-19(18)32(2,28)29/h3-9,14,16H,10-13H2,1-2H3
InChIKeyZIMPDMWFLXDFDG-UHFFFAOYSA-N
XLogP3.03
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 23642175) is N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is CN(C1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZIMPDMWFLXDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S2/c1-25(33(30,31)17-7-5-6-15(14-17)21(22,23)24)16-10-12-26(13-11-16)20(27)18-8-3-4-9-19(18)32(2,28)29/h3-9,14,16H,10-13H2,1-2H3.
What are the key properties of N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 504.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23642175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).