1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone

C19H28FN3O3S — CID 53194205

IUPAC1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCC1(N2CCN(C(=O)Cc3ccccc3F)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28FN3O3S/c1-3-19(8-9-23(15-19)27(2,25)26)22-12-10-21(11-13-22)18(24)14-16-6-4-5-7-17(16)20/h4-7H,3,8-15H2,1-2H3
InChIKeyCXFGYEDAZHYANG-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.33
Rot. Bonds5

About 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone

1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 53194205) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID53194205
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCC1(N2CCN(C(=O)Cc3ccccc3F)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28FN3O3S/c1-3-19(8-9-23(15-19)27(2,25)26)22-12-10-21(11-13-22)18(24)14-16-6-4-5-7-17(16)20/h4-7H,3,8-15H2,1-2H3
InChIKeyCXFGYEDAZHYANG-UHFFFAOYSA-N
XLogP1.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone (CID 53194205) is 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone is CCC1(N2CCN(C(=O)Cc3ccccc3F)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is CXFGYEDAZHYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c1-3-19(8-9-23(15-19)27(2,25)26)22-12-10-21(11-13-22)18(24)14-16-6-4-5-7-17(16)20/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 397.52 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 53194205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).