1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone

C23H30N2O3S — CID 55687164

IUPAC1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H30N2O3S/c26-23(20-29(27,28)19-7-12-21-8-3-1-4-9-21)25-17-15-24(16-18-25)14-13-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2
InChIKeyNCLKTALKZQYAFO-UHFFFAOYSA-N
MW414.57 g/mol
LogP2.42
Rot. Bonds9

About 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone

1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (PubChem CID 55687164) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
PubChem CID55687164
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H30N2O3S/c26-23(20-29(27,28)19-7-12-21-8-3-1-4-9-21)25-17-15-24(16-18-25)14-13-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2
InChIKeyNCLKTALKZQYAFO-UHFFFAOYSA-N
XLogP2.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 55687126
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55687956
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55917665
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The IUPAC name of 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (CID 55687164) is 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is O=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The InChIKey is NCLKTALKZQYAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c26-23(20-29(27,28)19-7-12-21-8-3-1-4-9-21)25-17-15-24(16-18-25)14-13-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2.
What are the key properties of 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone has a molecular weight of 414.57 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is sourced from PubChem (CID 55687164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).