1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine

C27H30ClFN2O3S — CID 46099198

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H30ClFN2O3S/c1-20-4-3-5-22(16-20)19-34-26(23-7-9-24(28)10-8-23)18-30-12-14-31(15-13-30)35(32,33)27-17-21(2)6-11-25(27)29/h3-11,16-17,26H,12-15,18-19H2,1-2H3
InChIKeyOAGARPSJGJIXJJ-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.36
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine (PubChem CID 46099198) has the molecular formula C27H30ClFN2O3S and a molecular weight of 517.07 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
PubChem CID46099198
Molecular FormulaC27H30ClFN2O3S
Molecular Weight517.07 g/mol
Exact Mass516.16
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H30ClFN2O3S/c1-20-4-3-5-22(16-20)19-34-26(23-7-9-24(28)10-8-23)18-30-12-14-31(15-13-30)35(32,33)27-17-21(2)6-11-25(27)29/h3-11,16-17,26H,12-15,18-19H2,1-2H3
InChIKeyOAGARPSJGJIXJJ-UHFFFAOYSA-N
XLogP5.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 46092555
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 98445627
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46099072
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697
1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46092378
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 92760270
1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
CID 98412812
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 92769682
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
CID 98412848

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine (CID 46099198) is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine is Cc1cccc(COC(CN2CCN(S(=O)(=O)c3cc(C)ccc3F)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine?
The InChIKey is OAGARPSJGJIXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O3S/c1-20-4-3-5-22(16-20)19-34-26(23-7-9-24(28)10-8-23)18-30-12-14-31(15-13-30)35(32,33)27-17-21(2)6-11-25(27)29/h3-11,16-17,26H,12-15,18-19H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine has a molecular weight of 517.07 g/mol, XLogP of 5.36, 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-fluoro-5-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 46099198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).