(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C29H28N2O5S — CID 67833381

IUPAC(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C\CN1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C29H28N2O5S/c32-29(33)23-10-11-28-27(20-23)26(25-9-5-4-8-24(25)21-36-28)12-14-30-15-17-31(18-16-30)37(34,35)19-13-22-6-2-1-3-7-22/h1-13,19-20H,14-18,21H2,(H,32,33)/b19-13+,26-12-
InChIKeyJBVZYYHKDZCLHT-VSHOXDAXSA-N
MW516.62 g/mol
LogP4.33
Rot. Bonds6

About (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 67833381) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID67833381
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C\CN1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C29H28N2O5S/c32-29(33)23-10-11-28-27(20-23)26(25-9-5-4-8-24(25)21-36-28)12-14-30-15-17-31(18-16-30)37(34,35)19-13-22-6-2-1-3-7-22/h1-13,19-20H,14-18,21H2,(H,32,33)/b19-13+,26-12-
InChIKeyJBVZYYHKDZCLHT-VSHOXDAXSA-N
XLogP4.33
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 67833381) is (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C\CN1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is JBVZYYHKDZCLHT-VSHOXDAXSA-N. The full InChI is InChI=1S/C29H28N2O5S/c32-29(33)23-10-11-28-27(20-23)26(25-9-5-4-8-24(25)21-36-28)12-14-30-15-17-31(18-16-30)37(34,35)19-13-22-6-2-1-3-7-22/h1-13,19-20H,14-18,21H2,(H,32,33)/b19-13+,26-12-.
What are the key properties of (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 516.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 67833381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).