1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine

C27H29ClF2N2O4S — CID 46099195

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H29ClF2N2O4S/c1-20-4-2-5-21(16-20)19-35-26(22-8-10-23(28)11-9-22)18-31-12-14-32(15-13-31)37(33,34)25-7-3-6-24(17-25)36-27(29)30/h2-11,16-17,26-27H,12-15,18-19H2,1H3
InChIKeyXYMLKJKXZOQZFN-UHFFFAOYSA-N
MW551.06 g/mol
LogP5.51
Rot. Bonds10

About 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 46099195) has the molecular formula C27H29ClF2N2O4S and a molecular weight of 551.06 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID46099195
Molecular FormulaC27H29ClF2N2O4S
Molecular Weight551.06 g/mol
Exact Mass550.15
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H29ClF2N2O4S/c1-20-4-2-5-21(16-20)19-35-26(22-8-10-23(28)11-9-22)18-31-12-14-32(15-13-31)37(33,34)25-7-3-6-24(17-25)36-27(29)30/h2-11,16-17,26-27H,12-15,18-19H2,1H3
InChIKeyXYMLKJKXZOQZFN-UHFFFAOYSA-N
XLogP5.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.51
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-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine (CID 46099195) is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine is Cc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is XYMLKJKXZOQZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4S/c1-20-4-2-5-21(16-20)19-35-26(22-8-10-23(28)11-9-22)18-31-12-14-32(15-13-31)37(33,34)25-7-3-6-24(17-25)36-27(29)30/h2-11,16-17,26-27H,12-15,18-19H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 551.06 g/mol, XLogP of 5.51, 10 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-methylphenyl)methoxy]ethyl]-4-[3-(difluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46099195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).