5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C18H21NO5S — CID 3241823

IUPAC5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12
InChIInChI=1S/C18H21NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10H2,1H3,(H,20,21)
InChIKeyVHYQGOIDOVHQGX-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.61
Rot. Bonds6

About 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 3241823) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID3241823
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12
InChIInChI=1S/C18H21NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10H2,1H3,(H,20,21)
InChIKeyVHYQGOIDOVHQGX-UHFFFAOYSA-N
XLogP3.61
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 3241823) is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is VHYQGOIDOVHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10H2,1H3,(H,20,21).
What are the key properties of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).