1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine

C26H27ClF2N2O4S — CID 46098955

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCOc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClF2N2O4S/c1-34-23-4-2-3-19(15-23)18-35-25(20-5-7-21(27)8-6-20)17-30-11-13-31(14-12-30)36(32,33)26-10-9-22(28)16-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3
InChIKeyZMIJBQOLDIJIMZ-UHFFFAOYSA-N
MW537.03 g/mol
LogP4.89
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (PubChem CID 46098955) has the molecular formula C26H27ClF2N2O4S and a molecular weight of 537.03 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
PubChem CID46098955
Molecular FormulaC26H27ClF2N2O4S
Molecular Weight537.03 g/mol
Exact Mass536.13
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCOc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClF2N2O4S/c1-34-23-4-2-3-19(15-23)18-35-25(20-5-7-21(27)8-6-20)17-30-11-13-31(14-12-30)36(32,33)26-10-9-22(28)16-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3
InChIKeyZMIJBQOLDIJIMZ-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.03
LogP ≤ 54.89
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-(2,4-difluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (CID 46098955) is 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine is COc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The InChIKey is ZMIJBQOLDIJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N2O4S/c1-34-23-4-2-3-19(15-23)18-35-25(20-5-7-21(27)8-6-20)17-30-11-13-31(14-12-30)36(32,33)26-10-9-22(28)16-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine has a molecular weight of 537.03 g/mol, XLogP of 4.89, 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-(2,4-difluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 46098955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).