1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine

C25H24Cl2F2N2O3S — CID 46098940

IUPAC1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24Cl2F2N2O3S/c26-19-6-4-18(5-7-19)25(34-17-22-23(28)2-1-3-24(22)29)16-30-12-14-31(15-13-30)35(32,33)21-10-8-20(27)9-11-21/h1-11,25H,12-17H2
InChIKeyXJTCOIYSMLIZTD-UHFFFAOYSA-N
MW541.45 g/mol
LogP5.54
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine (PubChem CID 46098940) has the molecular formula C25H24Cl2F2N2O3S and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
PubChem CID46098940
Molecular FormulaC25H24Cl2F2N2O3S
Molecular Weight541.45 g/mol
Exact Mass540.09
IUPAC Name1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24Cl2F2N2O3S/c26-19-6-4-18(5-7-19)25(34-17-22-23(28)2-1-3-24(22)29)16-30-12-14-31(15-13-30)35(32,33)21-10-8-20(27)9-11-21/h1-11,25H,12-17H2
InChIKeyXJTCOIYSMLIZTD-UHFFFAOYSA-N
XLogP5.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 55.54
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-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine (CID 46098940) is 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(Cl)cc1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The InChIKey is XJTCOIYSMLIZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N2O3S/c26-19-6-4-18(5-7-19)25(34-17-22-23(28)2-1-3-24(22)29)16-30-12-14-31(15-13-30)35(32,33)21-10-8-20(27)9-11-21/h1-11,25H,12-17H2.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine has a molecular weight of 541.45 g/mol, XLogP of 5.54, 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-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 46098940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).