N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide

C18H25F3N2O3S — CID 18538906

IUPACN,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CC2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H25F3N2O3S/c1-3-23(4-2)27(25,26)16-7-5-14(6-8-16)13-15-9-11-22(12-10-15)17(24)18(19,20)21/h5-8,15H,3-4,9-13H2,1-2H3
InChIKeyPDFPYQDDCNNNIW-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.06
Rot. Bonds6

About N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide

N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 18538906) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID18538906
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC NameN,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CC2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H25F3N2O3S/c1-3-23(4-2)27(25,26)16-7-5-14(6-8-16)13-15-9-11-22(12-10-15)17(24)18(19,20)21/h5-8,15H,3-4,9-13H2,1-2H3
InChIKeyPDFPYQDDCNNNIW-UHFFFAOYSA-N
XLogP3.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide (CID 18538906) is N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CC2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is PDFPYQDDCNNNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S/c1-3-23(4-2)27(25,26)16-7-5-14(6-8-16)13-15-9-11-22(12-10-15)17(24)18(19,20)21/h5-8,15H,3-4,9-13H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide?
N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 18538906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).