ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate

C20H22BrNO6S — CID 5309394

IUPACethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)C1
InChIInChI=1S/C20H22BrNO6S/c1-2-27-20(24)14-4-3-11-22(12-14)19(23)18-10-7-16(28-18)13-29(25,26)17-8-5-15(21)6-9-17/h5-10,14H,2-4,11-13H2,1H3
InChIKeyYFBWQJCARYJENH-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.43
Rot. Bonds6

About ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 5309394) has the molecular formula C20H22BrNO6S and a molecular weight of 484.37 g/mol. Its IUPAC name is ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
PubChem CID5309394
Molecular FormulaC20H22BrNO6S
Molecular Weight484.37 g/mol
Exact Mass483.04
IUPAC Nameethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)C1
InChIInChI=1S/C20H22BrNO6S/c1-2-27-20(24)14-4-3-11-22(12-14)19(23)18-10-7-16(28-18)13-29(25,26)17-8-5-15(21)6-9-17/h5-10,14H,2-4,11-13H2,1H3
InChIKeyYFBWQJCARYJENH-UHFFFAOYSA-N
XLogP3.43
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 5309394) is ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)C1.
What is the InChIKey of ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is YFBWQJCARYJENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6S/c1-2-27-20(24)14-4-3-11-22(12-14)19(23)18-10-7-16(28-18)13-29(25,26)17-8-5-15(21)6-9-17/h5-10,14H,2-4,11-13H2,1H3.
What are the key properties of ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 484.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 5309394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).