ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate

C12H18N2O4S2 — CID 2140486

IUPACethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C12H18N2O4S2/c1-3-18-12(15)13-6-8-14(9-7-13)20(16,17)11-5-4-10(2)19-11/h4-5H,3,6-9H2,1-2H3
InChIKeyCXOICLFYXWDDOK-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.52
Rot. Bonds3

About ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate

ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 2140486) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate
PubChem CID2140486
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C12H18N2O4S2/c1-3-18-12(15)13-6-8-14(9-7-13)20(16,17)11-5-4-10(2)19-11/h4-5H,3,6-9H2,1-2H3
InChIKeyCXOICLFYXWDDOK-UHFFFAOYSA-N
XLogP1.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate (CID 2140486) is ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)s2)CC1.
What is the InChIKey of ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is CXOICLFYXWDDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-18-12(15)13-6-8-14(9-7-13)20(16,17)11-5-4-10(2)19-11/h4-5H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 2140486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).