5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid

C13H12FNO5S — CID 29077645

IUPAC5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12FNO5S/c1-15(8-9-3-2-4-10(14)7-9)21(18,19)12-6-5-11(20-12)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyWJSXEDXMSQYDRW-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.94
Rot. Bonds5

About 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid

5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid (PubChem CID 29077645) has the molecular formula C13H12FNO5S and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid
PubChem CID29077645
Molecular FormulaC13H12FNO5S
Molecular Weight313.31 g/mol
Exact Mass313.04
IUPAC Name5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12FNO5S/c1-15(8-9-3-2-4-10(14)7-9)21(18,19)12-6-5-11(20-12)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyWJSXEDXMSQYDRW-UHFFFAOYSA-N
XLogP1.94
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]furan-2-carboxylic acid
CID 60951027
5-[methyl(2-thiophen-2-ylethyl)sulfamoyl]furan-2-carboxylic acid
CID 79486620
5-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]furan-2-carboxylic acid
CID 60951268
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
3-amino-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzenesulfonamide
CID 43256607
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
5-chloro-N-[(3-fluorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 86977899
2-[(3-fluorophenyl)methyl-methylsulfamoyl]cyclopentane-1-carboxylic acid
CID 103342290
5-[butan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 43272665
methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
CID 99606757
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391407

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid (CID 29077645) is 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid is CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid?
The InChIKey is WJSXEDXMSQYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5S/c1-15(8-9-3-2-4-10(14)7-9)21(18,19)12-6-5-11(20-12)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid?
5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 29077645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).