potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate

C18H17KN2O7S2 — CID 23683957

IUPACpotassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Oc1ccccc1.[K+]
InChIInChI=1S/C18H18N2O7S2.K/c19-28(21,22)18-12-17(29(23,24)25)15(20-9-8-13-7-4-10-26-13)11-16(18)27-14-5-2-1-3-6-14;/h1-7,10-12,20H,8-9H2,(H2,19,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyFQHDEUOUPGPAMD-UHFFFAOYSA-M
MW476.57 g/mol
LogP-0.72
Rot. Bonds8

About potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate

potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate (PubChem CID 23683957) has the molecular formula C18H17KN2O7S2 and a molecular weight of 476.57 g/mol. Its IUPAC name is potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate
PubChem CID23683957
Molecular FormulaC18H17KN2O7S2
Molecular Weight476.57 g/mol
Exact Mass476.01
IUPAC Namepotassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate
SMILESNS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Oc1ccccc1.[K+]
InChIInChI=1S/C18H18N2O7S2.K/c19-28(21,22)18-12-17(29(23,24)25)15(20-9-8-13-7-4-10-26-13)11-16(18)27-14-5-2-1-3-6-14;/h1-7,10-12,20H,8-9H2,(H2,19,21,22)(H,23,24,25);/q;+1/p-1
InChIKeyFQHDEUOUPGPAMD-UHFFFAOYSA-M
XLogP-0.72
TPSA151.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate?
The IUPAC name of potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate (CID 23683957) is potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate?
The canonical SMILES for potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate is NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Oc1ccccc1.[K+].
What is the InChIKey of potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate?
The InChIKey is FQHDEUOUPGPAMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O7S2.K/c19-28(21,22)18-12-17(29(23,24)25)15(20-9-8-13-7-4-10-26-13)11-16(18)27-14-5-2-1-3-6-14;/h1-7,10-12,20H,8-9H2,(H2,19,21,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate?
potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate has a molecular weight of 476.57 g/mol, XLogP of -0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-(furan-2-yl)ethylamino]-4-phenoxy-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 23683957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).