4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid

C15H20N2O7S3 — CID 13045659

IUPAC4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
SMILESCCCCS(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C15H20N2O7S3/c1-2-3-7-25(18)13-8-12(17-10-11-5-4-6-24-11)14(27(21,22)23)9-15(13)26(16,19)20/h4-6,8-9,17H,2-3,7,10H2,1H3,(H2,16,19,20)(H,21,22,23)
InChIKeyQXSBYHGWDCWTHG-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.69
Rot. Bonds9

About 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid

4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid (PubChem CID 13045659) has the molecular formula C15H20N2O7S3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
PubChem CID13045659
Molecular FormulaC15H20N2O7S3
Molecular Weight436.53 g/mol
Exact Mass436.04
IUPAC Name4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
SMILESCCCCS(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C15H20N2O7S3/c1-2-3-7-25(18)13-8-12(17-10-11-5-4-6-24-11)14(27(21,22)23)9-15(13)26(16,19)20/h4-6,8-9,17H,2-3,7,10H2,1H3,(H2,16,19,20)(H,21,22,23)
InChIKeyQXSBYHGWDCWTHG-UHFFFAOYSA-N
XLogP1.69
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.69
H-Bond Donors ≤ 53
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 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
The IUPAC name of 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid (CID 13045659) is 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid is CCCCS(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
The InChIKey is QXSBYHGWDCWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S3/c1-2-3-7-25(18)13-8-12(17-10-11-5-4-6-24-11)14(27(21,22)23)9-15(13)26(16,19)20/h4-6,8-9,17H,2-3,7,10H2,1H3,(H2,16,19,20)(H,21,22,23).
What are the key properties of 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid?
4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid has a molecular weight of 436.53 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 13045659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).