2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C21H23FN2O4S3 — CID 24537450

IUPAC2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1C1SCCS1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O4S3/c22-16-5-7-17(8-6-16)31(26,27)24-11-9-23(10-12-24)20(25)15-28-19-4-2-1-3-18(19)21-29-13-14-30-21/h1-8,21H,9-15H2
InChIKeyBNCDWVNZZLWMGV-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.22
Rot. Bonds6

About 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24537450) has the molecular formula C21H23FN2O4S3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24537450
Molecular FormulaC21H23FN2O4S3
Molecular Weight482.62 g/mol
Exact Mass482.08
IUPAC Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1C1SCCS1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O4S3/c22-16-5-7-17(8-6-16)31(26,27)24-11-9-23(10-12-24)20(25)15-28-19-4-2-1-3-18(19)21-29-13-14-30-21/h1-8,21H,9-15H2
InChIKeyBNCDWVNZZLWMGV-UHFFFAOYSA-N
XLogP3.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,3-dichlorophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34194223
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55827655
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 24537450) is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(COc1ccccc1C1SCCS1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BNCDWVNZZLWMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S3/c22-16-5-7-17(8-6-16)31(26,27)24-11-9-23(10-12-24)20(25)15-28-19-4-2-1-3-18(19)21-29-13-14-30-21/h1-8,21H,9-15H2.
What are the key properties of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 482.62 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24537450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).