4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

C14H16N2O5S — CID 21499396

IUPAC4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESCCc1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C14H16N2O5S/c1-2-9-6-12(16-8-10-4-3-5-21-10)11(14(17)18)7-13(9)22(15,19)20/h3-7,16H,2,8H2,1H3,(H,17,18)(H2,15,19,20)
InChIKeyOLRSBBXTFKDNTL-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.80
Rot. Bonds6

About 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (PubChem CID 21499396) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
PubChem CID21499396
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESCCc1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C14H16N2O5S/c1-2-9-6-12(16-8-10-4-3-5-21-10)11(14(17)18)7-13(9)22(15,19)20/h3-7,16H,2,8H2,1H3,(H,17,18)(H2,15,19,20)
InChIKeyOLRSBBXTFKDNTL-UHFFFAOYSA-N
XLogP1.80
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (CID 21499396) is 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is CCc1cc(NCc2ccco2)c(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is OLRSBBXTFKDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-2-9-6-12(16-8-10-4-3-5-21-10)11(14(17)18)7-13(9)22(15,19)20/h3-7,16H,2,8H2,1H3,(H,17,18)(H2,15,19,20).
What are the key properties of 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 324.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21499396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).