5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid

C14H15NO5S — CID 115588805

IUPAC5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccoc2)cc1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9-5-10(2)13(6-12(9)14(16)17)21(18,19)15-7-11-3-4-20-8-11/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyADIQUBWYEPSGRO-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.07
Rot. Bonds5

About 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid

5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid (PubChem CID 115588805) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
PubChem CID115588805
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccoc2)cc1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9-5-10(2)13(6-12(9)14(16)17)21(18,19)15-7-11-3-4-20-8-11/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyADIQUBWYEPSGRO-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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Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid (CID 115588805) is 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)NCc2ccoc2)cc1C(=O)O.
What is the InChIKey of 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid?
The InChIKey is ADIQUBWYEPSGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-5-10(2)13(6-12(9)14(16)17)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 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid?
5-(furan-3-ylmethylsulfamoyl)-2,4-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 5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 115588805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).