3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid

C14H15NO5S — CID 115588816

IUPAC3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2ccoc2)c1C
InChIInChI=1S/C14H15NO5S/c1-9-5-12(14(16)17)6-13(10(9)2)21(18,19)15-7-11-3-4-20-8-11/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyOIYVVNURWUONKB-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.07
Rot. Bonds5

About 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid

3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid (PubChem CID 115588816) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
PubChem CID115588816
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2ccoc2)c1C
InChIInChI=1S/C14H15NO5S/c1-9-5-12(14(16)17)6-13(10(9)2)21(18,19)15-7-11-3-4-20-8-11/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyOIYVVNURWUONKB-UHFFFAOYSA-N
XLogP2.07
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
CID 115588805
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
CID 60999441
3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 166277621
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid (CID 115588816) is 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCc2ccoc2)c1C.
What is the InChIKey of 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid?
The InChIKey is OIYVVNURWUONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-5-12(14(16)17)6-13(10(9)2)21(18,19)15-7-11-3-4-20-8-11/h3-6,8,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid?
3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 115588816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).