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

C26H27ClF2N2O3S — CID 46092553

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClF2N2O3S/c1-19-3-2-4-20(15-19)18-34-25(21-5-7-22(27)8-6-21)17-30-11-13-31(14-12-30)35(32,33)26-10-9-23(28)16-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3
InChIKeyPXUCZAOCQFKCQR-UHFFFAOYSA-N
MW521.03 g/mol
LogP5.19
Rot. Bonds8

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

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (PubChem CID 46092553) has the molecular formula C26H27ClF2N2O3S and a molecular weight of 521.03 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
PubChem CID46092553
Molecular FormulaC26H27ClF2N2O3S
Molecular Weight521.03 g/mol
Exact Mass520.14
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClF2N2O3S/c1-19-3-2-4-20(15-19)18-34-25(21-5-7-22(27)8-6-21)17-30-11-13-31(14-12-30)35(32,33)26-10-9-23(28)16-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3
InChIKeyPXUCZAOCQFKCQR-UHFFFAOYSA-N
XLogP5.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.03
LogP ≤ 55.19
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-(2,4-difluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (CID 46092553) is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine is Cc1cccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The InChIKey is PXUCZAOCQFKCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N2O3S/c1-19-3-2-4-20(15-19)18-34-25(21-5-7-22(27)8-6-21)17-30-11-13-31(14-12-30)35(32,33)26-10-9-23(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-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine has a molecular weight of 521.03 g/mol, XLogP of 5.19, 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-(2,4-difluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 46092553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).