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

C12H15Br2NO4S2 — CID 5220073

IUPACethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C12H15Br2NO4S2/c1-2-19-12(16)8-4-3-5-15(7-8)21(17,18)10-6-9(13)11(14)20-10/h6,8H,2-5,7H2,1H3
InChIKeySKQOOPKGVHJNPV-UHFFFAOYSA-N
MW461.20 g/mol
LogP3.24
Rot. Bonds4

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

ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 5220073) has the molecular formula C12H15Br2NO4S2 and a molecular weight of 461.20 g/mol. Its IUPAC name is ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
PubChem CID5220073
Molecular FormulaC12H15Br2NO4S2
Molecular Weight461.20 g/mol
Exact Mass458.88
IUPAC Nameethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C12H15Br2NO4S2/c1-2-19-12(16)8-4-3-5-15(7-8)21(17,18)10-6-9(13)11(14)20-10/h6,8H,2-5,7H2,1H3
InChIKeySKQOOPKGVHJNPV-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-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate (CID 5220073) is ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)c(Br)s2)C1.
What is the InChIKey of ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is SKQOOPKGVHJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO4S2/c1-2-19-12(16)8-4-3-5-15(7-8)21(17,18)10-6-9(13)11(14)20-10/h6,8H,2-5,7H2,1H3.
What are the key properties of ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-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-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 5220073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).