3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile

C27H28ClN3O3S — CID 46099072

IUPAC3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClN3O3S/c1-21-4-2-6-23(16-21)20-34-27(24-8-10-25(28)11-9-24)19-30-12-14-31(15-13-30)35(32,33)26-7-3-5-22(17-26)18-29/h2-11,16-17,27H,12-15,19-20H2,1H3
InChIKeyXRVOASNPFINXFC-UHFFFAOYSA-N
MW510.06 g/mol
LogP4.78
Rot. Bonds8

About 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46099072) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46099072
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClN3O3S/c1-21-4-2-6-23(16-21)20-34-27(24-8-10-25(28)11-9-24)19-30-12-14-31(15-13-30)35(32,33)26-7-3-5-22(17-26)18-29/h2-11,16-17,27H,12-15,19-20H2,1H3
InChIKeyXRVOASNPFINXFC-UHFFFAOYSA-N
XLogP4.78
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
CID 46099198
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 46092555
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
[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-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46092378
1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 98403294
4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772978
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 46099072) is 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1cccc(COC(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is XRVOASNPFINXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-21-4-2-6-23(16-21)20-34-27(24-8-10-25(28)11-9-24)19-30-12-14-31(15-13-30)35(32,33)26-7-3-5-22(17-26)18-29/h2-11,16-17,27H,12-15,19-20H2,1H3.
What are the key properties of 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 510.06 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46099072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).