1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one

C13H18N2O3S — CID 9495984

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S/c1-2-13(16)14-8-10-15(11-9-14)19(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyFKVWUSPJIZZDNL-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.93
Rot. Bonds3

About 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 9495984) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
PubChem CID9495984
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S/c1-2-13(16)14-8-10-15(11-9-14)19(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyFKVWUSPJIZZDNL-UHFFFAOYSA-N
XLogP0.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one (CID 9495984) is 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is FKVWUSPJIZZDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-13(16)14-8-10-15(11-9-14)19(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 282.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9495984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).