methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate

C20H19NO5S — CID 112822553

IUPACmethyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H19NO5S/c1-11-17(20(22)25-3)19(12(2)26-11)27(23,24)21-16-10-9-14-8-7-13-5-4-6-15(16)18(13)14/h4-6,9-10,21H,7-8H2,1-3H3
InChIKeyXVFIGZXXPIBEKJ-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.74
Rot. Bonds4

About methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate

methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate (PubChem CID 112822553) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
PubChem CID112822553
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Namemethyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H19NO5S/c1-11-17(20(22)25-3)19(12(2)26-11)27(23,24)21-16-10-9-14-8-7-13-5-4-6-15(16)18(13)14/h4-6,9-10,21H,7-8H2,1-3H3
InChIKeyXVFIGZXXPIBEKJ-UHFFFAOYSA-N
XLogP3.74
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate (CID 112822553) is methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc2c3c(cccc13)CC2.
What is the InChIKey of methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The InChIKey is XVFIGZXXPIBEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-11-17(20(22)25-3)19(12(2)26-11)27(23,24)21-16-10-9-14-8-7-13-5-4-6-15(16)18(13)14/h4-6,9-10,21H,7-8H2,1-3H3.
What are the key properties of methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroacenaphthylen-5-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 112822553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).