[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

C25H26N2O6S3 — CID 67833308

IUPAC[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCN1CCN(S(=O)(=O)c3cccs3)CC1)c1ccccc1CO2
InChIInChI=1S/C25H26N2O6S3/c28-25(29)33-19-7-8-22-21(16-19)24(20-5-2-1-4-18(20)17-32-22)35-15-13-26-9-11-27(12-10-26)36(30,31)23-6-3-14-34-23/h1-8,14,16,24H,9-13,15,17H2,(H,28,29)
InChIKeyJDPGRCZJSPNEHI-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.53
Rot. Bonds7

About [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67833308) has the molecular formula C25H26N2O6S3 and a molecular weight of 546.69 g/mol. Its IUPAC name is [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67833308
Molecular FormulaC25H26N2O6S3
Molecular Weight546.69 g/mol
Exact Mass546.10
IUPAC Name[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCCN1CCN(S(=O)(=O)c3cccs3)CC1)c1ccccc1CO2
InChIInChI=1S/C25H26N2O6S3/c28-25(29)33-19-7-8-22-21(16-19)24(20-5-2-1-4-18(20)17-32-22)35-15-13-26-9-11-27(12-10-26)36(30,31)23-6-3-14-34-23/h1-8,14,16,24H,9-13,15,17H2,(H,28,29)
InChIKeyJDPGRCZJSPNEHI-UHFFFAOYSA-N
XLogP4.53
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833390
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
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1-[2-(2-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 110601997
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
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N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
2-[4-[6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 121053278
2-[3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenoxy]acetic acid
CID 139618989
1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
CID 113079667
(1R,2S,6R,7R)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389432
(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551128

Frequently Asked Questions

What is the IUPAC name of [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67833308) is [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(SCCN1CCN(S(=O)(=O)c3cccs3)CC1)c1ccccc1CO2.
What is the InChIKey of [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is JDPGRCZJSPNEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S3/c28-25(29)33-19-7-8-22-21(16-19)24(20-5-2-1-4-18(20)17-32-22)35-15-13-26-9-11-27(12-10-26)36(30,31)23-6-3-14-34-23/h1-8,14,16,24H,9-13,15,17H2,(H,28,29).
What are the key properties of [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 546.69 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67833308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).