ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate

C20H21NO6S — CID 647988

IUPACethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1
InChIInChI=1S/C20H21NO6S/c1-3-26-20(23)19-16(18-8-5-9-27-18)11-14(12-17(19)22)13-6-4-7-15(10-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3
InChIKeyLTJDXVTVFBFOIU-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.97
Rot. Bonds6

About ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 647988) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID647988
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1
InChIInChI=1S/C20H21NO6S/c1-3-26-20(23)19-16(18-8-5-9-27-18)11-14(12-17(19)22)13-6-4-7-15(10-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3
InChIKeyLTJDXVTVFBFOIU-UHFFFAOYSA-N
XLogP2.97
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate (CID 647988) is ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1.
What is the InChIKey of ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is LTJDXVTVFBFOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-26-20(23)19-16(18-8-5-9-27-18)11-14(12-17(19)22)13-6-4-7-15(10-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3.
What are the key properties of ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(furan-2-yl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 647988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).