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

C28H30ClF3N2O5S — CID 46099044

IUPAC1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C28H30ClF3N2O5S/c1-37-25-12-11-24(17-26(25)38-2)40(35,36)34-15-13-33(14-16-34)18-27(21-5-9-23(29)10-6-21)39-19-20-3-7-22(8-4-20)28(30,31)32/h3-12,17,27H,13-16,18-19H2,1-2H3
InChIKeyHQNTZCBAWNDREI-UHFFFAOYSA-N
MW599.07 g/mol
LogP5.64
Rot. Bonds10

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

1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine (PubChem CID 46099044) has the molecular formula C28H30ClF3N2O5S and a molecular weight of 599.07 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
PubChem CID46099044
Molecular FormulaC28H30ClF3N2O5S
Molecular Weight599.07 g/mol
Exact Mass598.15
IUPAC Name1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C28H30ClF3N2O5S/c1-37-25-12-11-24(17-26(25)38-2)40(35,36)34-15-13-33(14-16-34)18-27(21-5-9-23(29)10-6-21)39-19-20-3-7-22(8-4-20)28(30,31)32/h3-12,17,27H,13-16,18-19H2,1-2H3
InChIKeyHQNTZCBAWNDREI-UHFFFAOYSA-N
XLogP5.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.07
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine (CID 46099044) is 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(CC(OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The InChIKey is HQNTZCBAWNDREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N2O5S/c1-37-25-12-11-24(17-26(25)38-2)40(35,36)34-15-13-33(14-16-34)18-27(21-5-9-23(29)10-6-21)39-19-20-3-7-22(8-4-20)28(30,31)32/h3-12,17,27H,13-16,18-19H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine has a molecular weight of 599.07 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 46099044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).