N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

C24H29F3N2O5S — CID 25009261

IUPACN-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(CCOCC(=O)N1CCC(O)(Cc2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N2O5S/c1-28(35(32,33)21-9-5-8-20(16-21)24(25,26)27)14-15-34-18-22(30)29-12-10-23(31,11-13-29)17-19-6-3-2-4-7-19/h2-9,16,31H,10-15,17-18H2,1H3
InChIKeyKMPJWVZJXUTERI-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.94
Rot. Bonds9

About N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25009261) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25009261
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC NameN-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(CCOCC(=O)N1CCC(O)(Cc2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N2O5S/c1-28(35(32,33)21-9-5-8-20(16-21)24(25,26)27)14-15-34-18-22(30)29-12-10-23(31,11-13-29)17-19-6-3-2-4-7-19/h2-9,16,31H,10-15,17-18H2,1H3
InChIKeyKMPJWVZJXUTERI-UHFFFAOYSA-N
XLogP2.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 25009261) is N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is CN(CCOCC(=O)N1CCC(O)(Cc2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KMPJWVZJXUTERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O5S/c1-28(35(32,33)21-9-5-8-20(16-21)24(25,26)27)14-15-34-18-22(30)29-12-10-23(31,11-13-29)17-19-6-3-2-4-7-19/h2-9,16,31H,10-15,17-18H2,1H3.
What are the key properties of N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 514.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25009261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).