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

C15H22N2O3S — CID 1246525

IUPAC(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCC[C@H](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/t14-/m0/s1
InChIKeyCDLIXIJLJLAKNS-AWEZNQCLSA-N
MW310.42 g/mol
LogP1.28
Rot. Bonds4

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

(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one (PubChem CID 1246525) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
PubChem CID1246525
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCC[C@H](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/t14-/m0/s1
InChIKeyCDLIXIJLJLAKNS-AWEZNQCLSA-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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Related Compounds

1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
4-(2-phenylpentanoyl)piperazine-1-sulfonamide
CID 56786878
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
CID 134700436
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one (CID 1246525) is (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
The InChIKey is CDLIXIJLJLAKNS-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one?
(2S)-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 (2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 1246525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).