1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

C19H28FN3O3S — CID 110420553

IUPAC1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CCN(S(=O)(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C19H28FN3O3S/c20-18-6-2-1-5-17(18)8-16-27(25,26)23-14-12-22(13-15-23)19(24)7-11-21-9-3-4-10-21/h1-2,5-6H,3-4,7-16H2
InChIKeyYPLMQRYRBTUAAN-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.33
Rot. Bonds7

About 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 110420553) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID110420553
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CCN(S(=O)(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C19H28FN3O3S/c20-18-6-2-1-5-17(18)8-16-27(25,26)23-14-12-22(13-15-23)19(24)7-11-21-9-3-4-10-21/h1-2,5-6H,3-4,7-16H2
InChIKeyYPLMQRYRBTUAAN-UHFFFAOYSA-N
XLogP1.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
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1-[2-(2-fluorophenyl)ethylsulfonyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 110296962
3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110603278
9-(2-fluorophenyl)-1-piperidin-1-ylnonan-1-one
CID 171353148
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 110420553) is 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CCCC1)N1CCN(S(=O)(=O)CCc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is YPLMQRYRBTUAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c20-18-6-2-1-5-17(18)8-16-27(25,26)23-14-12-22(13-15-23)19(24)7-11-21-9-3-4-10-21/h1-2,5-6H,3-4,7-16H2.
What are the key properties of 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 397.52 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 110420553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).