2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one

C12H23N3O3S — CID 175318985

IUPAC2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)(=O)CN1CCNCC1
InChIInChI=1S/C12H23N3O3S/c1-11(12(16)15-6-2-3-7-15)19(17,18)10-14-8-4-13-5-9-14/h11,13H,2-10H2,1H3
InChIKeyAMCPKRCIMZCJCA-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.73
Rot. Bonds4

About 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one

2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 175318985) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID175318985
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)(=O)CN1CCNCC1
InChIInChI=1S/C12H23N3O3S/c1-11(12(16)15-6-2-3-7-15)19(17,18)10-14-8-4-13-5-9-14/h11,13H,2-10H2,1H3
InChIKeyAMCPKRCIMZCJCA-UHFFFAOYSA-N
XLogP-0.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one (CID 175318985) is 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)S(=O)(=O)CN1CCNCC1.
What is the InChIKey of 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AMCPKRCIMZCJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-11(12(16)15-6-2-3-7-15)19(17,18)10-14-8-4-13-5-9-14/h11,13H,2-10H2,1H3.
What are the key properties of 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one?
2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 289.40 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethylsulfonyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 175318985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).