11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C25H23NO5S2 — CID 10480363

IUPAC11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C25H23NO5S2/c27-25(28)19-10-11-23-22(16-19)24(21-9-5-4-8-20(21)17-31-23)32-14-13-26-33(29,30)15-12-18-6-2-1-3-7-18/h1-12,15-16,24,26H,13-14,17H2,(H,27,28)/b15-12+
InChIKeyQTZKOUSSPHZWGR-NTCAYCPXSA-N
MW481.60 g/mol
LogP4.69
Rot. Bonds8

About 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10480363) has the molecular formula C25H23NO5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10480363
Molecular FormulaC25H23NO5S2
Molecular Weight481.60 g/mol
Exact Mass481.10
IUPAC Name11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C25H23NO5S2/c27-25(28)19-10-11-23-22(16-19)24(21-9-5-4-8-20(21)17-31-23)32-14-13-26-33(29,30)15-12-18-6-2-1-3-7-18/h1-12,15-16,24,26H,13-14,17H2,(H,27,28)/b15-12+
InChIKeyQTZKOUSSPHZWGR-NTCAYCPXSA-N
XLogP4.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10480363) is 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2.
What is the InChIKey of 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is QTZKOUSSPHZWGR-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H23NO5S2/c27-25(28)19-10-11-23-22(16-19)24(21-9-5-4-8-20(21)17-31-23)32-14-13-26-33(29,30)15-12-18-6-2-1-3-7-18/h1-12,15-16,24,26H,13-14,17H2,(H,27,28)/b15-12+.
What are the key properties of 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 481.60 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10480363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).