methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate

C28H30ClFN2O5S — CID 46099209

IUPACmethyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClFN2O5S/c1-20-3-12-25(30)27(17-20)38(34,35)32-15-13-31(14-16-32)18-26(22-8-10-24(29)11-9-22)37-19-21-4-6-23(7-5-21)28(33)36-2/h3-12,17,26H,13-16,18-19H2,1-2H3
InChIKeyCUEGBAIUPZPYDO-UHFFFAOYSA-N
MW561.08 g/mol
LogP4.84
Rot. Bonds9

About methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 46099209) has the molecular formula C28H30ClFN2O5S and a molecular weight of 561.08 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID46099209
Molecular FormulaC28H30ClFN2O5S
Molecular Weight561.08 g/mol
Exact Mass560.15
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClFN2O5S/c1-20-3-12-25(30)27(17-20)38(34,35)32-15-13-31(14-16-32)18-26(22-8-10-24(29)11-9-22)37-19-21-4-6-23(7-5-21)28(33)36-2/h3-12,17,26H,13-16,18-19H2,1-2H3
InChIKeyCUEGBAIUPZPYDO-UHFFFAOYSA-N
XLogP4.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate (CID 46099209) is methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is CUEGBAIUPZPYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O5S/c1-20-3-12-25(30)27(17-20)38(34,35)32-15-13-31(14-16-32)18-26(22-8-10-24(29)11-9-22)37-19-21-4-6-23(7-5-21)28(33)36-2/h3-12,17,26H,13-16,18-19H2,1-2H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 561.08 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 46099209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).