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

C27H27F2N3O4S — CID 98333586

IUPAC4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27F2N3O4S/c1-35-24-4-2-3-22(15-24)26(36-19-21-7-5-20(17-30)6-8-21)18-31-11-13-32(14-12-31)37(33,34)27-10-9-23(28)16-25(27)29/h2-10,15-16,26H,11-14,18-19H2,1H3/t26-/m1/s1
InChIKeyYZBDNNOACYAUMO-AREMUKBSSA-N
MW527.59 g/mol
LogP4.11
Rot. Bonds9

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

4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (PubChem CID 98333586) has the molecular formula C27H27F2N3O4S and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
PubChem CID98333586
Molecular FormulaC27H27F2N3O4S
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27F2N3O4S/c1-35-24-4-2-3-22(15-24)26(36-19-21-7-5-20(17-30)6-8-21)18-31-11-13-32(14-12-31)37(33,34)27-10-9-23(28)16-25(27)29/h2-10,15-16,26H,11-14,18-19H2,1H3/t26-/m1/s1
InChIKeyYZBDNNOACYAUMO-AREMUKBSSA-N
XLogP4.11
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772978
4-[[(1S)-1-(3-methoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzonitrile
CID 98333518
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
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
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
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 46098936
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 92771149
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 46099189

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (CID 98333586) is 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is COc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is YZBDNNOACYAUMO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27F2N3O4S/c1-35-24-4-2-3-22(15-24)26(36-19-21-7-5-20(17-30)6-8-21)18-31-11-13-32(14-12-31)37(33,34)27-10-9-23(28)16-25(27)29/h2-10,15-16,26H,11-14,18-19H2,1H3/t26-/m1/s1.
What are the key properties of 4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 527.59 g/mol, XLogP of 4.11, 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-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 98333586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).