1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol

C18H38N4O5S — CID 91163001

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol
SMILESCC(=O)CN1CCN(CCO)CC1.CS(=O)(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C9H20N2O3S.C9H18N2O2/c1-15(13,14)9-7-11-4-2-10(3-5-11)6-8-12;1-9(13)8-11-4-2-10(3-5-11)6-7-12/h12H,2-9H2,1H3;12H,2-8H2,1H3
InChIKeyBRUQBRREWOVTLI-UHFFFAOYSA-N
MW422.59 g/mol
LogP-2.17
Rot. Bonds9

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol

1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol (PubChem CID 91163001) has the molecular formula C18H38N4O5S and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol
PubChem CID91163001
Molecular FormulaC18H38N4O5S
Molecular Weight422.59 g/mol
Exact Mass422.26
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol
SMILESCC(=O)CN1CCN(CCO)CC1.CS(=O)(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C9H20N2O3S.C9H18N2O2/c1-15(13,14)9-7-11-4-2-10(3-5-11)6-8-12;1-9(13)8-11-4-2-10(3-5-11)6-7-12/h12H,2-9H2,1H3;12H,2-8H2,1H3
InChIKeyBRUQBRREWOVTLI-UHFFFAOYSA-N
XLogP-2.17
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol (CID 91163001) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol is CC(=O)CN1CCN(CCO)CC1.CS(=O)(=O)CCN1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol?
The InChIKey is BRUQBRREWOVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S.C9H18N2O2/c1-15(13,14)9-7-11-4-2-10(3-5-11)6-8-12;1-9(13)8-11-4-2-10(3-5-11)6-7-12/h12H,2-9H2,1H3;12H,2-8H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol?
1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol has a molecular weight of 422.59 g/mol, XLogP of -2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 91163001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).