4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

C28H30FN3O4S — CID 92772978

IUPAC4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H30FN3O4S/c1-21-6-11-26(17-27(21)29)37(33,34)32-14-12-31(13-15-32)19-28(24-4-3-5-25(16-24)35-2)36-20-23-9-7-22(18-30)8-10-23/h3-11,16-17,28H,12-15,19-20H2,1-2H3/t28-/m1/s1
InChIKeyJILUFKJUNWTQBC-MUUNZHRXSA-N
MW523.63 g/mol
LogP4.28
Rot. Bonds9

About 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (PubChem CID 92772978) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
PubChem CID92772978
Molecular FormulaC28H30FN3O4S
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC Name4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H30FN3O4S/c1-21-6-11-26(17-27(21)29)37(33,34)32-14-12-31(13-15-32)19-28(24-4-3-5-25(16-24)35-2)36-20-23-9-7-22(18-30)8-10-23/h3-11,16-17,28H,12-15,19-20H2,1-2H3/t28-/m1/s1
InChIKeyJILUFKJUNWTQBC-MUUNZHRXSA-N
XLogP4.28
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 98333586
4-[[(1S)-1-(3-methoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzonitrile
CID 98333518
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
2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46099057
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (CID 92772978) is 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is COc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is JILUFKJUNWTQBC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-21-6-11-26(17-27(21)29)37(33,34)32-14-12-31(13-15-32)19-28(24-4-3-5-25(16-24)35-2)36-20-23-9-7-22(18-30)8-10-23/h3-11,16-17,28H,12-15,19-20H2,1-2H3/t28-/m1/s1.
What are the key properties of 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 523.63 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 92772978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).