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

C12H27N3O2S — CID 43807511

IUPAC4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine
SMILESCCS(=O)(=O)CCN1CCN(CCCCN)CC1
InChIInChI=1S/C12H27N3O2S/c1-2-18(16,17)12-11-15-9-7-14(8-10-15)6-4-3-5-13/h2-13H2,1H3
InChIKeyIILIMJQZFOAWFU-UHFFFAOYSA-N
MW277.43 g/mol
LogP-0.22
Rot. Bonds8

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

4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine (PubChem CID 43807511) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine
PubChem CID43807511
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC Name4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine
SMILESCCS(=O)(=O)CCN1CCN(CCCCN)CC1
InChIInChI=1S/C12H27N3O2S/c1-2-18(16,17)12-11-15-9-7-14(8-10-15)6-4-3-5-13/h2-13H2,1H3
InChIKeyIILIMJQZFOAWFU-UHFFFAOYSA-N
XLogP-0.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine (CID 43807511) is 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine is CCS(=O)(=O)CCN1CCN(CCCCN)CC1.
What is the InChIKey of 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine?
The InChIKey is IILIMJQZFOAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-2-18(16,17)12-11-15-9-7-14(8-10-15)6-4-3-5-13/h2-13H2,1H3.
What are the key properties of 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine?
4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine has a molecular weight of 277.43 g/mol, XLogP of -0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylsulfonylethyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 43807511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).