ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate

C12H15BrClNO4S2 — CID 2741065

IUPACethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2sc(Cl)cc2Br)CC1
InChIInChI=1S/C12H15BrClNO4S2/c1-2-19-11(16)8-3-5-15(6-4-8)21(17,18)12-9(13)7-10(14)20-12/h7-8H,2-6H2,1H3
InChIKeyVWNAPHJOIXTNRG-UHFFFAOYSA-N
MW416.75 g/mol
LogP3.13
Rot. Bonds4

About ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 2741065) has the molecular formula C12H15BrClNO4S2 and a molecular weight of 416.75 g/mol. Its IUPAC name is ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
PubChem CID2741065
Molecular FormulaC12H15BrClNO4S2
Molecular Weight416.75 g/mol
Exact Mass414.93
IUPAC Nameethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2sc(Cl)cc2Br)CC1
InChIInChI=1S/C12H15BrClNO4S2/c1-2-19-11(16)8-3-5-15(6-4-8)21(17,18)12-9(13)7-10(14)20-12/h7-8H,2-6H2,1H3
InChIKeyVWNAPHJOIXTNRG-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate (CID 2741065) is ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2sc(Cl)cc2Br)CC1.
What is the InChIKey of ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VWNAPHJOIXTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S2/c1-2-19-11(16)8-3-5-15(6-4-8)21(17,18)12-9(13)7-10(14)20-12/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 416.75 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromo-5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2741065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).