4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid

C13H21NO6S — CID 103223772

IUPAC4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCCOCC(NS(=O)(=O)c1cc(C(=O)O)oc1C)C(C)C
InChIInChI=1S/C13H21NO6S/c1-5-19-7-10(8(2)3)14-21(17,18)12-6-11(13(15)16)20-9(12)4/h6,8,10,14H,5,7H2,1-4H3,(H,15,16)
InChIKeyZRTHQECDFNRICJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.63
Rot. Bonds8

About 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid

4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103223772) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID103223772
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCCOCC(NS(=O)(=O)c1cc(C(=O)O)oc1C)C(C)C
InChIInChI=1S/C13H21NO6S/c1-5-19-7-10(8(2)3)14-21(17,18)12-6-11(13(15)16)20-9(12)4/h6,8,10,14H,5,7H2,1-4H3,(H,15,16)
InChIKeyZRTHQECDFNRICJ-UHFFFAOYSA-N
XLogP1.63
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid
CID 39870862
4-(Dimethylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 39733398
5-[[3-(Trifluoromethyl)cyclobutyl]sulfamoyl]furan-2-carboxylic acid
CID 169084092
5-Methyl-4-(2,2,2-trifluoroethylsulfamoyl)furan-2-carboxylic acid
CID 55119774
5-Methyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 55119969
5-Methyl-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62804502
5-Methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62804506
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804688
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805062
4-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805063
5-Methyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-2-carboxylic acid
CID 63226084
5-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid
CID 63827852

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid (CID 103223772) is 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid is CCOCC(NS(=O)(=O)c1cc(C(=O)O)oc1C)C(C)C.
What is the InChIKey of 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is ZRTHQECDFNRICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-5-19-7-10(8(2)3)14-21(17,18)12-6-11(13(15)16)20-9(12)4/h6,8,10,14H,5,7H2,1-4H3,(H,15,16).
What are the key properties of 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-3-methylbutan-2-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103223772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).