ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C15H20BrNO5S — CID 2983260

IUPACethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)c(OC)c2)C1
InChIInChI=1S/C15H20BrNO5S/c1-3-22-15(18)11-5-4-8-17(10-11)23(19,20)12-6-7-13(16)14(9-12)21-2/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyVIPVAMSSKMRIBS-UHFFFAOYSA-N
MW406.30 g/mol
LogP2.42
Rot. Bonds5

About ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 2983260) has the molecular formula C15H20BrNO5S and a molecular weight of 406.30 g/mol. Its IUPAC name is ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID2983260
Molecular FormulaC15H20BrNO5S
Molecular Weight406.30 g/mol
Exact Mass405.02
IUPAC Nameethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)c(OC)c2)C1
InChIInChI=1S/C15H20BrNO5S/c1-3-22-15(18)11-5-4-8-17(10-11)23(19,20)12-6-7-13(16)14(9-12)21-2/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyVIPVAMSSKMRIBS-UHFFFAOYSA-N
XLogP2.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 2983260) is ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)c(OC)c2)C1.
What is the InChIKey of ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is VIPVAMSSKMRIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO5S/c1-3-22-15(18)11-5-4-8-17(10-11)23(19,20)12-6-7-13(16)14(9-12)21-2/h6-7,9,11H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 406.30 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 2983260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).