1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine

C28H30ClF3N2O4S — CID 46099048

IUPAC1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H30ClF3N2O4S/c1-20-3-12-25(37-2)27(17-20)39(35,36)34-15-13-33(14-16-34)18-26(22-6-10-24(29)11-7-22)38-19-21-4-8-23(9-5-21)28(30,31)32/h3-12,17,26H,13-16,18-19H2,1-2H3
InChIKeyMKPSQUDMRDKSPK-UHFFFAOYSA-N
MW583.07 g/mol
LogP5.94
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine (PubChem CID 46099048) has the molecular formula C28H30ClF3N2O4S and a molecular weight of 583.07 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
PubChem CID46099048
Molecular FormulaC28H30ClF3N2O4S
Molecular Weight583.07 g/mol
Exact Mass582.16
IUPAC Name1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H30ClF3N2O4S/c1-20-3-12-25(37-2)27(17-20)39(35,36)34-15-13-33(14-16-34)18-26(22-6-10-24(29)11-7-22)38-19-21-4-8-23(9-5-21)28(30,31)32/h3-12,17,26H,13-16,18-19H2,1-2H3
InChIKeyMKPSQUDMRDKSPK-UHFFFAOYSA-N
XLogP5.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 55.94
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-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine (CID 46099048) is 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine is COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The InChIKey is MKPSQUDMRDKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N2O4S/c1-20-3-12-25(37-2)27(17-20)39(35,36)34-15-13-33(14-16-34)18-26(22-6-10-24(29)11-7-22)38-19-21-4-8-23(9-5-21)28(30,31)32/h3-12,17,26H,13-16,18-19H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine has a molecular weight of 583.07 g/mol, XLogP of 5.94, 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-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 46099048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).