2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid

C11H20N2O4S — CID 77102442

IUPAC2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-10(11(14)15)4-5-12-6-8-13(9-7-12)18(2,16)17/h4H,3,5-9H2,1-2H3,(H,14,15)
InChIKeyIUJZZFWKBBXZKR-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.02
Rot. Bonds5

About 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid

2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid (PubChem CID 77102442) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid
PubChem CID77102442
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-10(11(14)15)4-5-12-6-8-13(9-7-12)18(2,16)17/h4H,3,5-9H2,1-2H3,(H,14,15)
InChIKeyIUJZZFWKBBXZKR-UHFFFAOYSA-N
XLogP-0.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid (CID 77102442) is 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid is CCC(=CCN1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is IUJZZFWKBBXZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-10(11(14)15)4-5-12-6-8-13(9-7-12)18(2,16)17/h4H,3,5-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid has a molecular weight of 276.36 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).