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

C12H10ClN2NaO5S — CID 23673593

IUPACsodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl.[Na+]
InChIInChI=1S/C12H11ClN2O5S.Na/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);/q;+1/p-1
InChIKeyDLFCAVBMDSKMEY-UHFFFAOYSA-M
MW352.73 g/mol
LogP-2.44
Rot. Bonds5

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

sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 23673593) has the molecular formula C12H10ClN2NaO5S and a molecular weight of 352.73 g/mol. Its IUPAC name is sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Namesodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
PubChem CID23673593
Molecular FormulaC12H10ClN2NaO5S
Molecular Weight352.73 g/mol
Exact Mass351.99
IUPAC Namesodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl.[Na+]
InChIInChI=1S/C12H11ClN2O5S.Na/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);/q;+1/p-1
InChIKeyDLFCAVBMDSKMEY-UHFFFAOYSA-M
XLogP-2.44
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Furosemide
CID 3440
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate
CID 118985385
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
4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 4739262
Sulfanilamide, 2-chloro-N(sup 4)-furfuryl-
CID 3059602

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The IUPAC name of sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 23673593) is sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The canonical SMILES for sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The InChIKey is DLFCAVBMDSKMEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11ClN2O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 352.73 g/mol, XLogP of -2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 23673593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).