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

C21H25NO6S — CID 5307414

IUPACethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1
InChIInChI=1S/C21H25NO6S/c1-3-27-21(24)16-5-4-12-22(13-16)20(23)19-11-8-17(28-19)14-29(25,26)18-9-6-15(2)7-10-18/h6-11,16H,3-5,12-14H2,1-2H3
InChIKeyFJTHCMKBDIJNFI-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.98
Rot. Bonds6

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

ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 5307414) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
PubChem CID5307414
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1
InChIInChI=1S/C21H25NO6S/c1-3-27-21(24)16-5-4-12-22(13-16)20(23)19-11-8-17(28-19)14-29(25,26)18-9-6-15(2)7-10-18/h6-11,16H,3-5,12-14H2,1-2H3
InChIKeyFJTHCMKBDIJNFI-UHFFFAOYSA-N
XLogP2.98
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.98
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-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 5307414) is ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1.
What is the InChIKey of ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is FJTHCMKBDIJNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-3-27-21(24)16-5-4-12-22(13-16)20(23)19-11-8-17(28-19)14-29(25,26)18-9-6-15(2)7-10-18/h6-11,16H,3-5,12-14H2,1-2H3.
What are the key properties of ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.98, 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-methylphenyl)sulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 5307414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).