3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid

C26H20N2O9S2 — CID 2268868

IUPAC3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1
InChIInChI=1S/C26H20N2O9S2/c29-25(30)17-3-1-5-19(15-17)27-38(33,34)23-11-7-21(8-12-23)37-22-9-13-24(14-10-22)39(35,36)28-20-6-2-4-18(16-20)26(31)32/h1-16,27-28H,(H,29,30)(H,31,32)
InChIKeyBAFDWYZNMJSUCL-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.48
Rot. Bonds10

About 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid

3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid (PubChem CID 2268868) has the molecular formula C26H20N2O9S2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid
PubChem CID2268868
Molecular FormulaC26H20N2O9S2
Molecular Weight568.59 g/mol
Exact Mass568.06
IUPAC Name3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1
InChIInChI=1S/C26H20N2O9S2/c29-25(30)17-3-1-5-19(15-17)27-38(33,34)23-11-7-21(8-12-23)37-22-9-13-24(14-10-22)39(35,36)28-20-6-2-4-18(16-20)26(31)32/h1-16,27-28H,(H,29,30)(H,31,32)
InChIKeyBAFDWYZNMJSUCL-UHFFFAOYSA-N
XLogP4.48
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid (CID 2268868) is 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid?
The InChIKey is BAFDWYZNMJSUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O9S2/c29-25(30)17-3-1-5-19(15-17)27-38(33,34)23-11-7-21(8-12-23)37-22-9-13-24(14-10-22)39(35,36)28-20-6-2-4-18(16-20)26(31)32/h1-16,27-28H,(H,29,30)(H,31,32).
What are the key properties of 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid?
3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid has a molecular weight of 568.59 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(3-carboxyphenyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 2268868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).