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

C23H21NO5S2 — CID 3078928

IUPAC11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H21NO5S2/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-29-21)30-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26)
InChIKeyWBPHAIFIMCCUJM-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.08
Rot. Bonds7

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

11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 3078928) has the molecular formula C23H21NO5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID3078928
Molecular FormulaC23H21NO5S2
Molecular Weight455.56 g/mol
Exact Mass455.09
IUPAC Name11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H21NO5S2/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-29-21)30-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26)
InChIKeyWBPHAIFIMCCUJM-UHFFFAOYSA-N
XLogP4.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.08
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-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 3078928) is 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is WBPHAIFIMCCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S2/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-29-21)30-13-12-24-31(27,28)18-7-2-1-3-8-18/h1-11,14,22,24H,12-13,15H2,(H,25,26).
What are the key properties of 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 3078928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).