2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid

C11H17NO7S2 — CID 61020522

IUPAC2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C11H17NO7S2/c1-7-9(11(13)14)10(8(2)19-7)21(17,18)12-5-4-6-20(3,15)16/h12H,4-6H2,1-3H3,(H,13,14)
InChIKeyKNCPVQVEJWZESW-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.31
Rot. Bonds7

About 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid

2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid (PubChem CID 61020522) has the molecular formula C11H17NO7S2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
PubChem CID61020522
Molecular FormulaC11H17NO7S2
Molecular Weight339.39 g/mol
Exact Mass339.04
IUPAC Name2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C11H17NO7S2/c1-7-9(11(13)14)10(8(2)19-7)21(17,18)12-5-4-6-20(3,15)16/h12H,4-6H2,1-3H3,(H,13,14)
InChIKeyKNCPVQVEJWZESW-UHFFFAOYSA-N
XLogP0.31
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methanesulfonamido)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43546086
4-[(4-amino-4-oxobutyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 60864108
4-(3-methoxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43330869
2,5-dimethyl-4-(pent-4-ynylsulfamoyl)furan-3-carboxylic acid
CID 106220027
4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 106155956
2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
CID 82941535
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
CID 116642733
2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
CID 122198787
4-(2-hydroxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43499054
4-(cyclopentylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43371010
4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 106395343

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid (CID 61020522) is 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCCCS(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid?
The InChIKey is KNCPVQVEJWZESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO7S2/c1-7-9(11(13)14)10(8(2)19-7)21(17,18)12-5-4-6-20(3,15)16/h12H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 61020522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).