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

C28H31N3O4S — CID 46099057

IUPAC2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(C(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)OCc2ccc(C)cc2)c1
InChIInChI=1S/C28H31N3O4S/c1-22-10-12-23(13-11-22)21-35-27(24-7-5-8-26(18-24)34-2)20-30-14-16-31(17-15-30)36(32,33)28-9-4-3-6-25(28)19-29/h3-13,18,27H,14-17,20-21H2,1-2H3
InChIKeySSGLCYMXVSTRLY-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.14
Rot. Bonds9

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

2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46099057) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46099057
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(C(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)OCc2ccc(C)cc2)c1
InChIInChI=1S/C28H31N3O4S/c1-22-10-12-23(13-11-22)21-35-27(24-7-5-8-26(18-24)34-2)20-30-14-16-31(17-15-30)36(32,33)28-9-4-3-6-25(28)19-29/h3-13,18,27H,14-17,20-21H2,1-2H3
InChIKeySSGLCYMXVSTRLY-UHFFFAOYSA-N
XLogP4.14
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1S)-1-(3-methoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzonitrile
CID 98333518
4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 98333586
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 46099189
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 98402851
4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772978
2-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46099045
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
(2,6-difluorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 46099057) is 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile is COc1cccc(C(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)OCc2ccc(C)cc2)c1.
What is the InChIKey of 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SSGLCYMXVSTRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-22-10-12-23(13-11-22)21-35-27(24-7-5-8-26(18-24)34-2)20-30-14-16-31(17-15-30)36(32,33)28-9-4-3-6-25(28)19-29/h3-13,18,27H,14-17,20-21H2,1-2H3.
What are the key properties of 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 505.64 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46099057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).