11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C22H20N2O5S2 — CID 10095579

IUPAC11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2
InChIInChI=1S/C22H20N2O5S2/c25-22(26)15-7-8-20-19(12-15)21(18-6-2-1-4-16(18)14-29-20)30-11-10-24-31(27,28)17-5-3-9-23-13-17/h1-9,12-13,21,24H,10-11,14H2,(H,25,26)
InChIKeyWRJNCTCXXBJSPT-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.47
Rot. Bonds7

About 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10095579) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10095579
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2
InChIInChI=1S/C22H20N2O5S2/c25-22(26)15-7-8-20-19(12-15)21(18-6-2-1-4-16(18)14-29-20)30-11-10-24-31(27,28)17-5-3-9-23-13-17/h1-9,12-13,21,24H,10-11,14H2,(H,25,26)
InChIKeyWRJNCTCXXBJSPT-UHFFFAOYSA-N
XLogP3.47
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10095579) is 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is WRJNCTCXXBJSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c25-22(26)15-7-8-20-19(12-15)21(18-6-2-1-4-16(18)14-29-20)30-11-10-24-31(27,28)17-5-3-9-23-13-17/h1-9,12-13,21,24H,10-11,14H2,(H,25,26).
What are the key properties of 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10095579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).