methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate

C27H27FN2O5S — CID 68876148

IUPACmethyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C27H27FN2O5S/c1-34-26(31)17-19-6-11-25-24(16-19)27(23-5-3-2-4-20(23)18-35-25)29-12-14-30(15-13-29)36(32,33)22-9-7-21(28)8-10-22/h2-11,16,27H,12-15,17-18H2,1H3
InChIKeyQBCSSLQYLXMWOZ-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate

methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate (PubChem CID 68876148) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
PubChem CID68876148
Molecular FormulaC27H27FN2O5S
Molecular Weight510.59 g/mol
Exact Mass510.16
IUPAC Namemethyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C27H27FN2O5S/c1-34-26(31)17-19-6-11-25-24(16-19)27(23-5-3-2-4-20(23)18-35-25)29-12-14-30(15-13-29)36(32,33)22-9-7-21(28)8-10-22/h2-11,16,27H,12-15,17-18H2,1H3
InChIKeyQBCSSLQYLXMWOZ-UHFFFAOYSA-N
XLogP3.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
CID 170984965
methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
CID 10411622
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate
CID 24862933
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46086764
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 51939364
bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine
CID 171370497
2-[2-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24537450
methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
CID 122624117
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
The IUPAC name of methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate (CID 68876148) is methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
The canonical SMILES for methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate is COC(=O)Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1ccccc1CO2.
What is the InChIKey of methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
The InChIKey is QBCSSLQYLXMWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-34-26(31)17-19-6-11-25-24(16-19)27(23-5-3-2-4-20(23)18-35-25)29-12-14-30(15-13-29)36(32,33)22-9-7-21(28)8-10-22/h2-11,16,27H,12-15,17-18H2,1H3.
What are the key properties of methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate has a molecular weight of 510.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate is sourced from PubChem (CID 68876148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).