2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid

C13H20N2O5S — CID 60857078

IUPAC2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCC2CCN(C)C2)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-8-11(13(16)17)12(9(2)20-8)21(18,19)14-6-10-4-5-15(3)7-10/h10,14H,4-7H2,1-3H3,(H,16,17)
InChIKeyYRLPJPOWOGTEHD-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.82
Rot. Bonds5

About 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid

2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid (PubChem CID 60857078) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
PubChem CID60857078
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCC2CCN(C)C2)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-8-11(13(16)17)12(9(2)20-8)21(18,19)14-6-10-4-5-15(3)7-10/h10,14H,4-7H2,1-3H3,(H,16,17)
InChIKeyYRLPJPOWOGTEHD-UHFFFAOYSA-N
XLogP0.82
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43371010
4-(dicyclopropylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 61482264
4-[2-(methanesulfonamido)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43546086
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 79188740
4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
CID 99603194
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
4-[(4-amino-4-oxobutyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 60864108
2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
CID 61020522
4-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60854923
3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid
CID 60855399
2,5-dimethyl-4-[(2-methylcyclopentyl)sulfamoyl]furan-3-carboxylic acid
CID 63281764

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid (CID 60857078) is 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCC2CCN(C)C2)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid?
The InChIKey is YRLPJPOWOGTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8-11(13(16)17)12(9(2)20-8)21(18,19)14-6-10-4-5-15(3)7-10/h10,14H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid?
2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 60857078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).