2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid

C12H12N2O5S — CID 141040075

IUPAC2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid
SMILESNc1c(Cc2ccco2)cc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H12N2O5S/c13-11-7(4-8-2-1-3-19-8)5-9(20(14,17)18)6-10(11)12(15)16/h1-3,5-6H,4,13H2,(H,15,16)(H2,14,17,18)
InChIKeySPSINAQKKTXNNM-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.80
Rot. Bonds4

About 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid

2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid (PubChem CID 141040075) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid
PubChem CID141040075
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid
SMILESNc1c(Cc2ccco2)cc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H12N2O5S/c13-11-7(4-8-2-1-3-19-8)5-9(20(14,17)18)6-10(11)12(15)16/h1-3,5-6H,4,13H2,(H,15,16)(H2,14,17,18)
InChIKeySPSINAQKKTXNNM-UHFFFAOYSA-N
XLogP0.80
TPSA136.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-methyl-5-sulfamoylbenzamide
CID 24539616
4-amino-2-[furan-2-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 102930942
CID 68522905
CID 68522905
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
CID 162250451
4-amino-3-(furan-2-ylmethylsulfanyl)benzenesulfonamide
CID 82900112
N-(furan-2-ylmethyl)-4-sulfamoylbenzamide
CID 10356308
4-[1-[2-(furan-2-yl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 138024921
4-chloro-2-[furan-2-ylmethyl(sulfamoyl)amino]benzoic acid
CID 154138860
5-amino-2-(furan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 82475430
2-(cyclopropylamino)-5-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 99985163
3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 112580051
3-(furan-2-yl)-N-(4-sulfamoylphenyl)propanamide
CID 18863026

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid (CID 141040075) is 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid is Nc1c(Cc2ccco2)cc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid?
The InChIKey is SPSINAQKKTXNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c13-11-7(4-8-2-1-3-19-8)5-9(20(14,17)18)6-10(11)12(15)16/h1-3,5-6H,4,13H2,(H,15,16)(H2,14,17,18).
What are the key properties of 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid?
2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid has a molecular weight of 296.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(furan-2-ylmethyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 141040075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).