2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one

C23H28N2O4S — CID 55564286

IUPAC2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O4S/c1-17-10-11-19(30(4,28)29)16-20(17)21(26)24-12-14-25(15-13-24)22(27)23(2,3)18-8-6-5-7-9-18/h5-11,16H,12-15H2,1-4H3
InChIKeyHZMSGNPSKZGLGA-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.66
Rot. Bonds4

About 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 55564286) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID55564286
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1
InChIInChI=1S/C23H28N2O4S/c1-17-10-11-19(30(4,28)29)16-20(17)21(26)24-12-14-25(15-13-24)22(27)23(2,3)18-8-6-5-7-9-18/h5-11,16H,12-15H2,1-4H3
InChIKeyHZMSGNPSKZGLGA-UHFFFAOYSA-N
XLogP2.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 46579880
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
N-cyclohexyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxamide
CID 55558241
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 38454222
2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 112766333
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181515
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one (CID 55564286) is 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is HZMSGNPSKZGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-10-11-19(30(4,28)29)16-20(17)21(26)24-12-14-25(15-13-24)22(27)23(2,3)18-8-6-5-7-9-18/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 428.55 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 55564286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).