4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate

C12H11ClN2O5S — CID 118985385

💊View drug profile → furosemide
IUPAC4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-N
MW330.75 g/mol
LogP-0.66
Rot. Bonds5

About 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate

4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate (PubChem CID 118985385) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate
PubChem CID118985385
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-N
XLogP-0.66
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Furosemide
CID 3440
Sodium furosemide
CID 23673593
beta-D-Glucopyranuronic acid, 1-(5-(aminosulfonyl)-4-chloro-2-((2-furanylmethyl)amino)benzoate)
CID 21123459
4-chloro-3-(furan-2-ylmethylsulfamoyl)-N-(2-methoxyphenyl)benzamide
CID 2087030
4-Chloro-2-[(2-furanylmethyl)amino]-5-[(methylamino)sulfonyl]benzoic acid
CID 46853798
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
4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 4739262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate (CID 118985385) is 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate?
The InChIKey is ZZUFCTLCJUWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19).
What are the key properties of 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate?
4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate has a molecular weight of 330.75 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylazaniumyl)-5-sulfamoylbenzoate is sourced from PubChem (CID 118985385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).