2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile

C25H31ClFN5O2S — CID 150737349

IUPAC2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2ccc(C#N)c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c2)CC1
InChIInChI=1S/C25H31ClFN5O2S/c1-29(2)21-7-9-31(10-8-21)22-4-3-19(17-28)20(15-22)18-30-11-13-32(14-12-30)35(33,34)23-5-6-25(27)24(26)16-23/h3-6,15-16,21H,7-14,18H2,1-2H3
InChIKeyJTBZTKULDRCTHP-UHFFFAOYSA-N
MW520.07 g/mol
LogP3.39
Rot. Bonds6

About 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile

2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile (PubChem CID 150737349) has the molecular formula C25H31ClFN5O2S and a molecular weight of 520.07 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile
PubChem CID150737349
Molecular FormulaC25H31ClFN5O2S
Molecular Weight520.07 g/mol
Exact Mass519.19
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2ccc(C#N)c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c2)CC1
InChIInChI=1S/C25H31ClFN5O2S/c1-29(2)21-7-9-31(10-8-21)22-4-3-19(17-28)20(15-22)18-30-11-13-32(14-12-30)35(33,34)23-5-6-25(27)24(26)16-23/h3-6,15-16,21H,7-14,18H2,1-2H3
InChIKeyJTBZTKULDRCTHP-UHFFFAOYSA-N
XLogP3.39
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133358370
2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8690706
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(3-chloro-4-fluorophenyl)piperazine
CID 113076985
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144430
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile (CID 150737349) is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile is CN(C)C1CCN(c2ccc(C#N)c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c2)CC1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The InChIKey is JTBZTKULDRCTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O2S/c1-29(2)21-7-9-31(10-8-21)22-4-3-19(17-28)20(15-22)18-30-11-13-32(14-12-30)35(33,34)23-5-6-25(27)24(26)16-23/h3-6,15-16,21H,7-14,18H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile has a molecular weight of 520.07 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 150737349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).