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

C23H22N2O5S — CID 3078929

IUPAC11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(NCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H22N2O5S/c26-23(27)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)24-12-13-25-31(28,29)18-7-2-1-3-8-18/h1-11,14,22,24-25H,12-13,15H2,(H,26,27)
InChIKeyXCERSDSRUXAURT-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.93
Rot. Bonds7

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

11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 3078929) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID3078929
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(NCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIInChI=1S/C23H22N2O5S/c26-23(27)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)24-12-13-25-31(28,29)18-7-2-1-3-8-18/h1-11,14,22,24-25H,12-13,15H2,(H,26,27)
InChIKeyXCERSDSRUXAURT-UHFFFAOYSA-N
XLogP2.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.93
H-Bond Donors ≤ 53
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)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 3078929) is 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(NCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is XCERSDSRUXAURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c26-23(27)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)24-12-13-25-31(28,29)18-7-2-1-3-8-18/h1-11,14,22,24-25H,12-13,15H2,(H,26,27).
What are the key properties of 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 3078929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).