ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate

C12H15Br2NO4S2 — CID 43405599

IUPACethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H15Br2NO4S2/c1-2-19-12(16)8-3-5-15(6-4-8)21(17,18)9-7-10(13)20-11(9)14/h7-8H,2-6H2,1H3
InChIKeyZCBARCIWVZFWEW-UHFFFAOYSA-N
MW461.20 g/mol
LogP3.24
Rot. Bonds4

About ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 43405599) has the molecular formula C12H15Br2NO4S2 and a molecular weight of 461.20 g/mol. Its IUPAC name is ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate
PubChem CID43405599
Molecular FormulaC12H15Br2NO4S2
Molecular Weight461.20 g/mol
Exact Mass458.88
IUPAC Nameethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H15Br2NO4S2/c1-2-19-12(16)8-3-5-15(6-4-8)21(17,18)9-7-10(13)20-11(9)14/h7-8H,2-6H2,1H3
InChIKeyZCBARCIWVZFWEW-UHFFFAOYSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate (CID 43405599) is ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZCBARCIWVZFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO4S2/c1-2-19-12(16)8-3-5-15(6-4-8)21(17,18)9-7-10(13)20-11(9)14/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 461.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dibromothiophen-3-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 43405599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).