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

C12H12Cl2N2O5S — CID 54583777

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride
SMILESCl.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S.ClH/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);1H
InChIKeyNXDBFIUCDBZBPP-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.31
Rot. Bonds5

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

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride (PubChem CID 54583777) has the molecular formula C12H12Cl2N2O5S and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride
PubChem CID54583777
Molecular FormulaC12H12Cl2N2O5S
Molecular Weight367.21 g/mol
Exact Mass365.98
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride
SMILESCl.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S.ClH/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);1H
InChIKeyNXDBFIUCDBZBPP-UHFFFAOYSA-N
XLogP2.31
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride (CID 54583777) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride is Cl.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride?
The InChIKey is NXDBFIUCDBZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S.ClH/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);1H.
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;hydrochloride has a molecular weight of 367.21 g/mol, XLogP of 2.31, 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;hydrochloride is sourced from PubChem (CID 54583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).