5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid

C19H20N2O7S2 — CID 13045686

IUPAC5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid
SMILESCN(C)S(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1
InChIInChI=1S/C19H20N2O7S2/c1-21(2)29(22,23)19-12-18(30(24,25)26)16(20-13-15-9-6-10-27-15)11-17(19)28-14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3,(H,24,25,26)
InChIKeyNXGMEGGXMYAPAQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.18
Rot. Bonds8

About 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid

5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid (PubChem CID 13045686) has the molecular formula C19H20N2O7S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid
PubChem CID13045686
Molecular FormulaC19H20N2O7S2
Molecular Weight452.51 g/mol
Exact Mass452.07
IUPAC Name5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid
SMILESCN(C)S(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1
InChIInChI=1S/C19H20N2O7S2/c1-21(2)29(22,23)19-12-18(30(24,25)26)16(20-13-15-9-6-10-27-15)11-17(19)28-14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3,(H,24,25,26)
InChIKeyNXGMEGGXMYAPAQ-UHFFFAOYSA-N
XLogP3.18
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid (CID 13045686) is 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid is CN(C)S(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1.
What is the InChIKey of 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid?
The InChIKey is NXGMEGGXMYAPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S2/c1-21(2)29(22,23)19-12-18(30(24,25)26)16(20-13-15-9-6-10-27-15)11-17(19)28-14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3,(H,24,25,26).
What are the key properties of 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid?
5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid has a molecular weight of 452.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)-4-phenoxybenzenesulfonic acid is sourced from PubChem (CID 13045686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).