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

C12H11ClN2O5S — CID 3440

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)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
LogP1.89
Rot. Bonds5

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

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (PubChem CID 3440) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
PubChem CID3440
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)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
XLogP1.89
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (CID 3440) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?
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-ylmethylamino)-5-sulfamoylbenzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 330.75 g/mol, XLogP of 1.89, 5 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-sulfamoylbenzoic acid is sourced from PubChem (CID 3440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).