1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

C27H28ClF3N2O4S — CID 46098952

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCOc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF3N2O4S/c1-36-24-6-2-4-20(16-24)19-37-26(21-8-10-23(28)11-9-21)18-32-12-14-33(15-13-32)38(34,35)25-7-3-5-22(17-25)27(29,30)31/h2-11,16-17,26H,12-15,18-19H2,1H3
InChIKeyIHULKDQFSDPULY-UHFFFAOYSA-N
MW569.05 g/mol
LogP5.63
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 46098952) has the molecular formula C27H28ClF3N2O4S and a molecular weight of 569.05 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID46098952
Molecular FormulaC27H28ClF3N2O4S
Molecular Weight569.05 g/mol
Exact Mass568.14
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCOc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF3N2O4S/c1-36-24-6-2-4-20(16-24)19-37-26(21-8-10-23(28)11-9-21)18-32-12-14-33(15-13-32)38(34,35)25-7-3-5-22(17-25)27(29,30)31/h2-11,16-17,26H,12-15,18-19H2,1H3
InChIKeyIHULKDQFSDPULY-UHFFFAOYSA-N
XLogP5.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 46098952) is 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is COc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is IHULKDQFSDPULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O4S/c1-36-24-6-2-4-20(16-24)19-37-26(21-8-10-23(28)11-9-21)18-32-12-14-33(15-13-32)38(34,35)25-7-3-5-22(17-25)27(29,30)31/h2-11,16-17,26H,12-15,18-19H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 569.05 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46098952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).