4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

C20H21NO6S — CID 18386106

IUPAC4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c(OC)c1
InChIInChI=1S/C20H21NO6S/c1-20(2)19(22)17(15-10-7-13(25-3)11-16(15)26-4)18(27-20)12-5-8-14(9-6-12)28(21,23)24/h5-11H,1-4H3,(H2,21,23,24)
InChIKeyKLYNGVRDHRMQLW-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.60
Rot. Bonds5

About 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide (PubChem CID 18386106) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
PubChem CID18386106
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c(OC)c1
InChIInChI=1S/C20H21NO6S/c1-20(2)19(22)17(15-10-7-13(25-3)11-16(15)26-4)18(27-20)12-5-8-14(9-6-12)28(21,23)24/h5-11H,1-4H3,(H2,21,23,24)
InChIKeyKLYNGVRDHRMQLW-UHFFFAOYSA-N
XLogP2.60
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide (CID 18386106) is 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide is COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c(OC)c1.
What is the InChIKey of 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
The InChIKey is KLYNGVRDHRMQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-20(2)19(22)17(15-10-7-13(25-3)11-16(15)26-4)18(27-20)12-5-8-14(9-6-12)28(21,23)24/h5-11H,1-4H3,(H2,21,23,24).
What are the key properties of 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide?
4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide is sourced from PubChem (CID 18386106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).