(11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C23H19NO5S — CID 10047807

IUPAC(11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/CNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H19NO5S/c25-23(26)16-10-11-22-21(14-16)20(19-9-5-4-6-17(19)15-29-22)12-13-24-30(27,28)18-7-2-1-3-8-18/h1-12,14,24H,13,15H2,(H,25,26)/b20-12+
InChIKeyXXNXGVCKVOHGSX-UDWIEESQSA-N
MW421.47 g/mol
LogP3.69
Rot. Bonds5

About (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10047807) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10047807
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name(11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/CNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H19NO5S/c25-23(26)16-10-11-22-21(14-16)20(19-9-5-4-6-17(19)15-29-22)12-13-24-30(27,28)18-7-2-1-3-8-18/h1-12,14,24H,13,15H2,(H,25,26)/b20-12+
InChIKeyXXNXGVCKVOHGSX-UDWIEESQSA-N
XLogP3.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10047807) is (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/CNS(=O)(=O)c1ccccc1)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is XXNXGVCKVOHGSX-UDWIEESQSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-23(26)16-10-11-22-21(14-16)20(19-9-5-4-6-17(19)15-29-22)12-13-24-30(27,28)18-7-2-1-3-8-18/h1-12,14,24H,13,15H2,(H,25,26)/b20-12+.
What are the key properties of (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(benzenesulfonamido)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10047807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).