4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid

C13H13ClN2O5S — CID 46853798

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H13ClN2O5S/c1-15-22(19,20)12-5-9(13(17)18)11(6-10(12)14)16-7-8-3-2-4-21-8/h2-6,15-16H,7H2,1H3,(H,17,18)
InChIKeyAVFGGLVFQYUWSH-UHFFFAOYSA-N
MW344.78 g/mol
LogP2.15
Rot. Bonds6

About 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid (PubChem CID 46853798) has the molecular formula C13H13ClN2O5S and a molecular weight of 344.78 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid
PubChem CID46853798
Molecular FormulaC13H13ClN2O5S
Molecular Weight344.78 g/mol
Exact Mass344.02
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H13ClN2O5S/c1-15-22(19,20)12-5-9(13(17)18)11(6-10(12)14)16-7-8-3-2-4-21-8/h2-6,15-16H,7H2,1H3,(H,17,18)
InChIKeyAVFGGLVFQYUWSH-UHFFFAOYSA-N
XLogP2.15
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Furosemide
CID 3440
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate
CID 118985385
Lopac-F-4381
CID 6603849
4-Chloro-5-sulfamoyl-2-((((2RS)-tetrahydrofuran-2-yl)methyl)amino)benzoic acid
CID 44432678
Sodium furosemide
CID 23673593
beta-D-Glucopyranuronic acid, 1-(5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)benzoate)
CID 21123459
4-chloro-2-(furan-2-ylmethylamino)-N-methyl-5-(methylsulfamoyl)benzamide
CID 155451989
4-chloro-N-furfuryl-5-(N-benzyl-N-methylsulfamoyl) anthranilic acid
CID 155452007
4-chloro-2-(furan-2-ylmethylamino)-N,N-dimethyl-5-(methylsulfamoyl)benzamide
CID 155452035
4-Chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzamide
CID 155452036
4-Chloro-2-(furan-2-ylmethylamino)benzoic acid
CID 556937
Methyl 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoate
CID 46853797

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid (CID 46853798) is 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid?
The InChIKey is AVFGGLVFQYUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5S/c1-15-22(19,20)12-5-9(13(17)18)11(6-10(12)14)16-7-8-3-2-4-21-8/h2-6,15-16H,7H2,1H3,(H,17,18).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid has a molecular weight of 344.78 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 46853798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).