4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

C12H19NO6S2 — CID 106156117

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCSC(CO)C(C)NS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C12H19NO6S2/c1-6(9(5-14)20-4)13-21(17,18)11-8(3)19-7(2)10(11)12(15)16/h6,9,13-14H,5H2,1-4H3,(H,15,16)
InChIKeyOKKSFJPCMXLEJR-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.99
Rot. Bonds7

About 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 106156117) has the molecular formula C12H19NO6S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID106156117
Molecular FormulaC12H19NO6S2
Molecular Weight337.42 g/mol
Exact Mass337.07
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCSC(CO)C(C)NS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C12H19NO6S2/c1-6(9(5-14)20-4)13-21(17,18)11-8(3)19-7(2)10(11)12(15)16/h6,9,13-14H,5H2,1-4H3,(H,15,16)
InChIKeyOKKSFJPCMXLEJR-UHFFFAOYSA-N
XLogP0.99
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[(tert-butylamino)sulfonyl]-2,5-dimethyl-3-furoate
CID 2742994
Methyl 4-{[(cyclopropylmethyl)amino]sulfonyl}-2,5-dimethyl-3-furoate
CID 2809994
Methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
CID 2809991
2,5-Dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)furan-3-carboxylic acid
CID 43137832
2,5-Dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid
CID 63226043
4-(hydroxymethyl)-2,5-dimethyl-N-(3,3,3-trifluoropropyl)furan-3-sulfonamide
CID 65740730
4-(hydroxymethyl)-2,5-dimethyl-N-(2,2,2-trifluoroethyl)furan-3-sulfonamide
CID 65743043
4-[2-(2,2-Difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 103091335
2,5-Dimethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]furan-3-carboxylic acid
CID 105642687
4-[(3,3-Difluoro-2-hydroxypropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 105642823
Methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylate
CID 105649341
2,5-Dimethyl-4-(4,4,4-trifluorobutan-2-ylsulfamoyl)furan-3-carboxylic acid
CID 105928901

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (CID 106156117) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is CSC(CO)C(C)NS(=O)(=O)c1c(C)oc(C)c1C(=O)O.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is OKKSFJPCMXLEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6S2/c1-6(9(5-14)20-4)13-21(17,18)11-8(3)19-7(2)10(11)12(15)16/h6,9,13-14H,5H2,1-4H3,(H,15,16).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 106156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).