5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid

C20H19ClN2O5S — CID 155452007

IUPAC5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C20H19ClN2O5S/c1-23(13-14-6-3-2-4-7-14)29(26,27)19-10-16(20(24)25)18(11-17(19)21)22-12-15-8-5-9-28-15/h2-11,22H,12-13H2,1H3,(H,24,25)
InChIKeyAWMNQGSLOIJRIT-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.06
Rot. Bonds8

About 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid

5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid (PubChem CID 155452007) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
PubChem CID155452007
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C20H19ClN2O5S/c1-23(13-14-6-3-2-4-7-14)29(26,27)19-10-16(20(24)25)18(11-17(19)21)22-12-15-8-5-9-28-15/h2-11,22H,12-13H2,1H3,(H,24,25)
InChIKeyAWMNQGSLOIJRIT-UHFFFAOYSA-N
XLogP4.06
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Furosemide
CID 3440
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate
CID 118985385
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-3-(furan-2-ylmethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 2099606
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-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 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid (CID 155452007) is 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid is CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is AWMNQGSLOIJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-23(13-14-6-3-2-4-7-14)29(26,27)19-10-16(20(24)25)18(11-17(19)21)22-12-15-8-5-9-28-15/h2-11,22H,12-13H2,1H3,(H,24,25).
What are the key properties of 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid has a molecular weight of 434.90 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 155452007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).