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

C12H10ClN2O5S- — CID 4739262

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
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)/p-1
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-M
MW329.74 g/mol
LogP0.56
Rot. Bonds5

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

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 4739262) has the molecular formula C12H10ClN2O5S- and a molecular weight of 329.74 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
PubChem CID4739262
Molecular FormulaC12H10ClN2O5S-
Molecular Weight329.74 g/mol
Exact Mass329.00
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
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)/p-1
InChIKeyZZUFCTLCJUWOSV-UHFFFAOYSA-M
XLogP0.56
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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
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-sulfamoylbenzoate?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 4739262) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The InChIKey is ZZUFCTLCJUWOSV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 329.74 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 4739262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).