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

C19H17ClN2O5S — CID 46853817

IUPAC5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C19H17ClN2O5S/c20-16-10-17(21-12-14-7-4-8-27-14)15(19(23)24)9-18(16)28(25,26)22-11-13-5-2-1-3-6-13/h1-10,21-22H,11-12H2,(H,23,24)
InChIKeyVLTXQYWFTWNYCQ-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.72
Rot. Bonds8

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

5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid (PubChem CID 46853817) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
PubChem CID46853817
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C19H17ClN2O5S/c20-16-10-17(21-12-14-7-4-8-27-14)15(19(23)24)9-18(16)28(25,26)22-11-13-5-2-1-3-6-13/h1-10,21-22H,11-12H2,(H,23,24)
InChIKeyVLTXQYWFTWNYCQ-UHFFFAOYSA-N
XLogP3.72
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Furosemide
CID 3440
4-Chloro-2-(furan-2-ylmethylazaniumyl)-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
5-[Benzyl(methyl)sulfamoyl]-4-chloro-2-(furan-2-ylmethylamino)benzoic 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

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid (CID 46853817) is 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1.
What is the InChIKey of 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is VLTXQYWFTWNYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c20-16-10-17(21-12-14-7-4-8-27-14)15(19(23)24)9-18(16)28(25,26)22-11-13-5-2-1-3-6-13/h1-10,21-22H,11-12H2,(H,23,24).
What are the key properties of 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid has a molecular weight of 420.87 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 46853817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).