1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C22H26FN3O4S — CID 45374724

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O4S/c23-18-3-5-19(6-4-18)24-13-15-25(16-14-24)22(27)17-30-20-7-9-21(10-8-20)31(28,29)26-11-1-2-12-26/h3-10H,1-2,11-17H2
InChIKeyOIABMAFKNJXVNN-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 45374724) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID45374724
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O4S/c23-18-3-5-19(6-4-18)24-13-15-25(16-14-24)22(27)17-30-20-7-9-21(10-8-20)31(28,29)26-11-1-2-12-26/h3-10H,1-2,11-17H2
InChIKeyOIABMAFKNJXVNN-UHFFFAOYSA-N
XLogP2.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 27125800
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-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126201913
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 45374724) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is OIABMAFKNJXVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c23-18-3-5-19(6-4-18)24-13-15-25(16-14-24)22(27)17-30-20-7-9-21(10-8-20)31(28,29)26-11-1-2-12-26/h3-10H,1-2,11-17H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 447.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 45374724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).