4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

C13H21NO5S — CID 43273615

IUPAC4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCCN(CC(C)C)S(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C13H21NO5S/c1-6-14(7-8(2)3)20(17,18)12-10(5)19-9(4)11(12)13(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyVVALNOGAAWFAPU-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.26
Rot. Bonds6

About 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 43273615) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID43273615
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCCN(CC(C)C)S(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C13H21NO5S/c1-6-14(7-8(2)3)20(17,18)12-10(5)19-9(4)11(12)13(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyVVALNOGAAWFAPU-UHFFFAOYSA-N
XLogP2.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43578473
2,5-dimethyl-4-[methyl(2-methylbutan-2-yl)sulfamoyl]furan-3-carboxylic acid
CID 63983632
2,5-dimethyl-4-(3-methylpentan-2-ylsulfamoyl)furan-3-carboxylic acid
CID 61463329
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868
4-[ethyl(2-methylbutyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 79477863
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509
4-(dicyclopropylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 61482264
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 79188740
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (CID 43273615) is 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is CCN(CC(C)C)S(=O)(=O)c1c(C)oc(C)c1C(=O)O.
What is the InChIKey of 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is VVALNOGAAWFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-6-14(7-8(2)3)20(17,18)12-10(5)19-9(4)11(12)13(15)16/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methylpropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 43273615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).