2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol

C12H26N2O3S — CID 111489435

IUPAC2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(CCS(=O)(=O)CC)CC1
InChIInChI=1S/C12H26N2O3S/c1-3-12(11-15)14-7-5-13(6-8-14)9-10-18(16,17)4-2/h12,15H,3-11H2,1-2H3
InChIKeyGOAVKHCACVQHLY-UHFFFAOYSA-N
MW278.42 g/mol
LogP-0.19
Rot. Bonds7

About 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol

2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol (PubChem CID 111489435) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol
PubChem CID111489435
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(CCS(=O)(=O)CC)CC1
InChIInChI=1S/C12H26N2O3S/c1-3-12(11-15)14-7-5-13(6-8-14)9-10-18(16,17)4-2/h12,15H,3-11H2,1-2H3
InChIKeyGOAVKHCACVQHLY-UHFFFAOYSA-N
XLogP-0.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol?
The IUPAC name of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol (CID 111489435) is 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol is CCC(CO)N1CCN(CCS(=O)(=O)CC)CC1.
What is the InChIKey of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol?
The InChIKey is GOAVKHCACVQHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-3-12(11-15)14-7-5-13(6-8-14)9-10-18(16,17)4-2/h12,15H,3-11H2,1-2H3.
What are the key properties of 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol?
2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol has a molecular weight of 278.42 g/mol, XLogP of -0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 111489435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).