2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C21H21F3N2O5S — CID 2470118

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F3N2O5S/c22-21(23,24)16-3-1-2-4-19(16)32(28,29)26-9-7-25(8-10-26)20(27)14-15-5-6-17-18(13-15)31-12-11-30-17/h1-6,13H,7-12,14H2
InChIKeyBBVWETJWNFPMLE-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.55
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 2470118) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID2470118
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F3N2O5S/c22-21(23,24)16-3-1-2-4-19(16)32(28,29)26-9-7-25(8-10-26)20(27)14-15-5-6-17-18(13-15)31-12-11-30-17/h1-6,13H,7-12,14H2
InChIKeyBBVWETJWNFPMLE-UHFFFAOYSA-N
XLogP2.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone 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 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 2470118) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BBVWETJWNFPMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c22-21(23,24)16-3-1-2-4-19(16)32(28,29)26-9-7-25(8-10-26)20(27)14-15-5-6-17-18(13-15)31-12-11-30-17/h1-6,13H,7-12,14H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 470.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2470118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).