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

C13H21NO6S — CID 106155956

IUPAC4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCC(C)CO)c1C(=O)O
InChIInChI=1S/C13H21NO6S/c1-8(7-15)5-4-6-14-21(18,19)12-10(3)20-9(2)11(12)13(16)17/h8,14-15H,4-7H2,1-3H3,(H,16,17)
InChIKeyLWJJSMHWEXEGID-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.28
Rot. Bonds8

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

4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 106155956) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID106155956
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCC(C)CO)c1C(=O)O
InChIInChI=1S/C13H21NO6S/c1-8(7-15)5-4-6-14-21(18,19)12-10(3)20-9(2)11(12)13(16)17/h8,14-15H,4-7H2,1-3H3,(H,16,17)
InChIKeyLWJJSMHWEXEGID-UHFFFAOYSA-N
XLogP1.28
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
CID 61020522
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
4-[2-(methanesulfonamido)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43546086
2,5-dimethyl-4-(pent-4-ynylsulfamoyl)furan-3-carboxylic acid
CID 106220027
4-(2-hydroxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43499054
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-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 106156117
2,5-dimethyl-4-(3-methylpentan-2-ylsulfamoyl)furan-3-carboxylic acid
CID 61463329

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (CID 106155956) is 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCCCC(C)CO)c1C(=O)O.
What is the InChIKey of 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is LWJJSMHWEXEGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-8(7-15)5-4-6-14-21(18,19)12-10(3)20-9(2)11(12)13(16)17/h8,14-15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 106155956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).