[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

C23H20BrNO6S2 — CID 67836338

IUPAC[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2
InChIInChI=1S/C23H20BrNO6S2/c24-16-7-6-15-14-30-21-9-8-17(31-23(26)27)13-20(21)22(19(15)12-16)32-11-10-25-33(28,29)18-4-2-1-3-5-18/h1-9,12-13,22,25H,10-11,14H2,(H,26,27)
InChIKeyNULAVOSHKPZHKF-UHFFFAOYSA-N
MW550.45 g/mol
LogP5.20
Rot. Bonds7

About [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67836338) has the molecular formula C23H20BrNO6S2 and a molecular weight of 550.45 g/mol. Its IUPAC name is [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67836338
Molecular FormulaC23H20BrNO6S2
Molecular Weight550.45 g/mol
Exact Mass548.99
IUPAC Name[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2
InChIInChI=1S/C23H20BrNO6S2/c24-16-7-6-15-14-30-21-9-8-17(31-23(26)27)13-20(21)22(19(15)12-16)32-11-10-25-33(28,29)18-4-2-1-3-5-18/h1-9,12-13,22,25H,10-11,14H2,(H,26,27)
InChIKeyNULAVOSHKPZHKF-UHFFFAOYSA-N
XLogP5.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67836338) is [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2.
What is the InChIKey of [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is NULAVOSHKPZHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO6S2/c24-16-7-6-15-14-30-21-9-8-17(31-23(26)27)13-20(21)22(19(15)12-16)32-11-10-25-33(28,29)18-4-2-1-3-5-18/h1-9,12-13,22,25H,10-11,14H2,(H,26,27).
What are the key properties of [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 550.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67836338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).