methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate

C28H28ClF3N2O5S — CID 46098935

IUPACmethyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClF3N2O5S/c1-38-27(35)22-4-2-20(3-5-22)19-39-26(21-6-10-24(29)11-7-21)18-33-14-16-34(17-15-33)40(36,37)25-12-8-23(9-13-25)28(30,31)32/h2-13,26H,14-19H2,1H3
InChIKeyNIAGIZGMELOCES-UHFFFAOYSA-N
MW597.06 g/mol
LogP5.41
Rot. Bonds9

About methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 46098935) has the molecular formula C28H28ClF3N2O5S and a molecular weight of 597.06 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID46098935
Molecular FormulaC28H28ClF3N2O5S
Molecular Weight597.06 g/mol
Exact Mass596.14
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClF3N2O5S/c1-38-27(35)22-4-2-20(3-5-22)19-39-26(21-6-10-24(29)11-7-21)18-33-14-16-34(17-15-33)40(36,37)25-12-8-23(9-13-25)28(30,31)32/h2-13,26H,14-19H2,1H3
InChIKeyNIAGIZGMELOCES-UHFFFAOYSA-N
XLogP5.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.06
LogP ≤ 55.41
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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate (CID 46098935) is methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is NIAGIZGMELOCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N2O5S/c1-38-27(35)22-4-2-20(3-5-22)19-39-26(21-6-10-24(29)11-7-21)18-33-14-16-34(17-15-33)40(36,37)25-12-8-23(9-13-25)28(30,31)32/h2-13,26H,14-19H2,1H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[1-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 597.06 g/mol, XLogP of 5.41, 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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 46098935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).