3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid

C23H24N2O8S2 — CID 2390814

IUPAC3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H24N2O8S2/c1-3-32-19-5-9-21(10-6-19)34(28,29)24-17-13-16(23(26)27)14-18(15-17)25-35(30,31)22-11-7-20(8-12-22)33-4-2/h5-15,24-25H,3-4H2,1-2H3,(H,26,27)
InChIKeyTUULOZKOYXUBCT-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.78
Rot. Bonds11

About 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid

3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 2390814) has the molecular formula C23H24N2O8S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID2390814
Molecular FormulaC23H24N2O8S2
Molecular Weight520.59 g/mol
Exact Mass520.10
IUPAC Name3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H24N2O8S2/c1-3-32-19-5-9-21(10-6-19)34(28,29)24-17-13-16(23(26)27)14-18(15-17)25-35(30,31)22-11-7-20(8-12-22)33-4-2/h5-15,24-25H,3-4H2,1-2H3,(H,26,27)
InChIKeyTUULOZKOYXUBCT-UHFFFAOYSA-N
XLogP3.78
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid (CID 2390814) is 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid is CCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is TUULOZKOYXUBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O8S2/c1-3-32-19-5-9-21(10-6-19)34(28,29)24-17-13-16(23(26)27)14-18(15-17)25-35(30,31)22-11-7-20(8-12-22)33-4-2/h5-15,24-25H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 520.59 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-ethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 2390814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).