1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one

C15H22N2O3S — CID 2971061

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-3-14(13-7-5-4-6-8-13)15(18)16-9-11-17(12-10-16)21(2,19)20/h4-8,14H,3,9-12H2,1-2H3
InChIKeyCDLIXIJLJLAKNS-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.28
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one

1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one (PubChem CID 2971061) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
PubChem CID2971061
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-3-14(13-7-5-4-6-8-13)15(18)16-9-11-17(12-10-16)21(2,19)20/h4-8,14H,3,9-12H2,1-2H3
InChIKeyCDLIXIJLJLAKNS-UHFFFAOYSA-N
XLogP1.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one (CID 2971061) is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
The InChIKey is CDLIXIJLJLAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-14(13-7-5-4-6-8-13)15(18)16-9-11-17(12-10-16)21(2,19)20/h4-8,14H,3,9-12H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one has a molecular weight of 310.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 2971061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).