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

C27H28ClF3N2O3S — CID 46092552

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF3N2O3S/c1-20-3-2-4-21(17-20)19-36-26(22-5-9-24(28)10-6-22)18-32-13-15-33(16-14-32)37(34,35)25-11-7-23(8-12-25)27(29,30)31/h2-12,17,26H,13-16,18-19H2,1H3
InChIKeyALDCUJDMNLAXMW-UHFFFAOYSA-N
MW553.05 g/mol
LogP5.93
Rot. Bonds8

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

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 46092552) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID46092552
Molecular FormulaC27H28ClF3N2O3S
Molecular Weight553.05 g/mol
Exact Mass552.15
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF3N2O3S/c1-20-3-2-4-21(17-20)19-36-26(22-5-9-24(28)10-6-22)18-32-13-15-33(16-14-32)37(34,35)25-11-7-23(8-12-25)27(29,30)31/h2-12,17,26H,13-16,18-19H2,1H3
InChIKeyALDCUJDMNLAXMW-UHFFFAOYSA-N
XLogP5.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 46092552) is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is Cc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is ALDCUJDMNLAXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S/c1-20-3-2-4-21(17-20)19-36-26(22-5-9-24(28)10-6-22)18-32-13-15-33(16-14-32)37(34,35)25-11-7-23(8-12-25)27(29,30)31/h2-12,17,26H,13-16,18-19H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 553.05 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46092552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).