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

C12H27N3O3S — CID 63341141

IUPAC2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESCCOCCS(=O)(=O)N1CCN(C(CC)CN)CC1
InChIInChI=1S/C12H27N3O3S/c1-3-12(11-13)14-5-7-15(8-6-14)19(16,17)10-9-18-4-2/h12H,3-11,13H2,1-2H3
InChIKeyDLZSHLBIBDGHEK-UHFFFAOYSA-N
MW293.43 g/mol
LogP-0.29
Rot. Bonds8

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

2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine (PubChem CID 63341141) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
PubChem CID63341141
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC Name2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESCCOCCS(=O)(=O)N1CCN(C(CC)CN)CC1
InChIInChI=1S/C12H27N3O3S/c1-3-12(11-13)14-5-7-15(8-6-14)19(16,17)10-9-18-4-2/h12H,3-11,13H2,1-2H3
InChIKeyDLZSHLBIBDGHEK-UHFFFAOYSA-N
XLogP-0.29
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 5-0.29
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 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine (CID 63341141) is 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine is CCOCCS(=O)(=O)N1CCN(C(CC)CN)CC1.
What is the InChIKey of 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine?
The InChIKey is DLZSHLBIBDGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3S/c1-3-12(11-13)14-5-7-15(8-6-14)19(16,17)10-9-18-4-2/h12H,3-11,13H2,1-2H3.
What are the key properties of 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine?
2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine has a molecular weight of 293.43 g/mol, XLogP of -0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethylsulfonyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 63341141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).