3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid

C13H12N2O6S — CID 24502103

IUPAC3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NNC(=O)c1ccco1
InChIInChI=1S/C13H12N2O6S/c1-8-4-5-9(13(17)18)7-11(8)22(19,20)15-14-12(16)10-3-2-6-21-10/h2-7,15H,1H3,(H,14,16)(H,17,18)
InChIKeyQYJWGLXRKZUFQZ-UHFFFAOYSA-N
MW324.31 g/mol
LogP0.91
Rot. Bonds5

About 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid

3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid (PubChem CID 24502103) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid
PubChem CID24502103
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NNC(=O)c1ccco1
InChIInChI=1S/C13H12N2O6S/c1-8-4-5-9(13(17)18)7-11(8)22(19,20)15-14-12(16)10-3-2-6-21-10/h2-7,15H,1H3,(H,14,16)(H,17,18)
InChIKeyQYJWGLXRKZUFQZ-UHFFFAOYSA-N
XLogP0.91
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-2-methylbenzenesulfonamide
CID 2107998
N'-(4-methyl-3-nitrophenyl)sulfonylfuran-2-carbohydrazide
CID 8616963
N'-(2,5-dichlorophenyl)sulfonylfuran-2-carbohydrazide
CID 8616857
N-[4-[[4-methyl-3-(methylsulfamoyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 9479404
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
methyl 3-[[3-(furan-2-carbonylamino)phenyl]sulfamoyl]-4-methylbenzoate
CID 25335107
N'-(3,5-dichlorophenyl)sulfonylfuran-2-carbohydrazide
CID 8616927
3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid
CID 11561635
N'-benzylsulfonylfuran-2-carbohydrazide
CID 8515985
3-(benzylsulfamoyl)-N-[(1S)-1-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9482206
N'-[3-(trifluoromethyl)phenyl]sulfonylfuran-2-carbohydrazide
CID 8616858
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467

Frequently Asked Questions

What is the IUPAC name of 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid (CID 24502103) is 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NNC(=O)c1ccco1.
What is the InChIKey of 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is QYJWGLXRKZUFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c1-8-4-5-9(13(17)18)7-11(8)22(19,20)15-14-12(16)10-3-2-6-21-10/h2-7,15H,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid?
3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 324.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 24502103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).