N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide

C22H26F3N3O6S — CID 25009258

IUPACN-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(CCOCC(=O)N1CCC(O)(c2ccccn2)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O6S/c1-27(35(31,32)18-7-5-17(6-8-18)34-22(23,24)25)14-15-33-16-20(29)28-12-9-21(30,10-13-28)19-4-2-3-11-26-19/h2-8,11,30H,9-10,12-16H2,1H3
InChIKeyYLLRDGJWEQZKQK-UHFFFAOYSA-N
MW517.53 g/mol
LogP2.13
Rot. Bonds9

About N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide

N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 25009258) has the molecular formula C22H26F3N3O6S and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID25009258
Molecular FormulaC22H26F3N3O6S
Molecular Weight517.53 g/mol
Exact Mass517.15
IUPAC NameN-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(CCOCC(=O)N1CCC(O)(c2ccccn2)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O6S/c1-27(35(31,32)18-7-5-17(6-8-18)34-22(23,24)25)14-15-33-16-20(29)28-12-9-21(30,10-13-28)19-4-2-3-11-26-19/h2-8,11,30H,9-10,12-16H2,1H3
InChIKeyYLLRDGJWEQZKQK-UHFFFAOYSA-N
XLogP2.13
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide (CID 25009258) is N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide is CN(CCOCC(=O)N1CCC(O)(c2ccccn2)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YLLRDGJWEQZKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O6S/c1-27(35(31,32)18-7-5-17(6-8-18)34-22(23,24)25)14-15-33-16-20(29)28-12-9-21(30,10-13-28)19-4-2-3-11-26-19/h2-8,11,30H,9-10,12-16H2,1H3.
What are the key properties of N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 517.53 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 25009258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).