2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one

C24H32N2O4S — CID 138726562

IUPAC2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCCC(CCS(C)(=O)=O)C(=O)N1CCN(c2cccc(OC)c2)CC1c1ccccc1
InChIInChI=1S/C24H32N2O4S/c1-4-19(13-16-31(3,28)29)24(27)26-15-14-25(21-11-8-12-22(17-21)30-2)18-23(26)20-9-6-5-7-10-20/h5-12,17,19,23H,4,13-16,18H2,1-3H3
InChIKeyYYNJHZCEZZCGDS-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.55
Rot. Bonds8

About 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one

2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 138726562) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID138726562
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCCC(CCS(C)(=O)=O)C(=O)N1CCN(c2cccc(OC)c2)CC1c1ccccc1
InChIInChI=1S/C24H32N2O4S/c1-4-19(13-16-31(3,28)29)24(27)26-15-14-25(21-11-8-12-22(17-21)30-2)18-23(26)20-9-6-5-7-10-20/h5-12,17,19,23H,4,13-16,18H2,1-3H3
InChIKeyYYNJHZCEZZCGDS-UHFFFAOYSA-N
XLogP3.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,2-diphenylethyl)-4-(3-methoxyphenyl)piperazin-1-yl]-phenylmethanone
CID 87612860
2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 62856286
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8592399
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51929991
N-butan-2-yl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 17401834
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9348034
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
2-ethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 82246038
(2S,3R)-2-ethyl-3-hydroxy-N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]butanamide
CID 124861385
2-(2,5-dimethoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 78822334
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 60938999

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one (CID 138726562) is 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one is CCC(CCS(C)(=O)=O)C(=O)N1CCN(c2cccc(OC)c2)CC1c1ccccc1.
What is the InChIKey of 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is YYNJHZCEZZCGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-4-19(13-16-31(3,28)29)24(27)26-15-14-25(21-11-8-12-22(17-21)30-2)18-23(26)20-9-6-5-7-10-20/h5-12,17,19,23H,4,13-16,18H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one?
2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 444.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(3-methoxyphenyl)-2-phenylpiperazin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 138726562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).