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

C20H30N2O4S — CID 55689796

IUPAC1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C20H30N2O4S/c23-20(17-27(24,25)15-5-8-18-6-2-1-3-7-18)22-12-10-21(11-13-22)16-19-9-4-14-26-19/h1-3,6-7,19H,4-5,8-17H2
InChIKeyYGEHQWCXKYOFGA-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.36
Rot. Bonds8

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

1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (PubChem CID 55689796) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
PubChem CID55689796
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C20H30N2O4S/c23-20(17-27(24,25)15-5-8-18-6-2-1-3-7-18)22-12-10-21(11-13-22)16-19-9-4-14-26-19/h1-3,6-7,19H,4-5,8-17H2
InChIKeyYGEHQWCXKYOFGA-UHFFFAOYSA-N
XLogP1.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121054041
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-phenylethanone
CID 121054039
2-(3-phenylpropylsulfonylmethyl)oxane
CID 78850846
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 51151985
2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 55687126

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The IUPAC name of 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (CID 55689796) is 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is O=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The InChIKey is YGEHQWCXKYOFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c23-20(17-27(24,25)15-5-8-18-6-2-1-3-7-18)22-12-10-21(11-13-22)16-19-9-4-14-26-19/h1-3,6-7,19H,4-5,8-17H2.
What are the key properties of 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone has a molecular weight of 394.54 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is sourced from PubChem (CID 55689796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).