N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide

C21H23F3N2O4S — CID 67168418

IUPACN,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H23F3N2O4S/c1-25(2)31(28,29)19-8-3-5-15(13-19)20(27)26-11-9-17(10-12-26)30-18-7-4-6-16(14-18)21(22,23)24/h3-8,13-14,17H,9-12H2,1-2H3
InChIKeyXRKUKMCBTMKQAG-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.64
Rot. Bonds5

About N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide

N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 67168418) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID67168418
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H23F3N2O4S/c1-25(2)31(28,29)19-8-3-5-15(13-19)20(27)26-11-9-17(10-12-26)30-18-7-4-6-16(14-18)21(22,23)24/h3-8,13-14,17H,9-12H2,1-2H3
InChIKeyXRKUKMCBTMKQAG-UHFFFAOYSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide (CID 67168418) is N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is XRKUKMCBTMKQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-25(2)31(28,29)19-8-3-5-15(13-19)20(27)26-11-9-17(10-12-26)30-18-7-4-6-16(14-18)21(22,23)24/h3-8,13-14,17H,9-12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 456.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 67168418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).