4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile

C25H25N3O2S — CID 24730995

IUPAC4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)C3CCN(CCc4ccccn4)CC3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c26-19-20-4-6-21(7-5-20)22-8-10-24(11-9-22)31(29,30)25-13-17-28(18-14-25)16-12-23-3-1-2-15-27-23/h1-11,15,25H,12-14,16-18H2
InChIKeyXIHUJYRWHNILIS-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.10
Rot. Bonds6

About 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile

4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile (PubChem CID 24730995) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
PubChem CID24730995
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)C3CCN(CCc4ccccn4)CC3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c26-19-20-4-6-21(7-5-20)22-8-10-24(11-9-22)31(29,30)25-13-17-28(18-14-25)16-12-23-3-1-2-15-27-23/h1-11,15,25H,12-14,16-18H2
InChIKeyXIHUJYRWHNILIS-UHFFFAOYSA-N
XLogP4.10
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 33207768
N,4-dimethyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]benzenesulfonamide
CID 47090107
2-[2-[4-(phenoxymethyl)piperidin-1-yl]ethyl]pyridine
CID 146123829
1-(4-chlorophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 27175600
4-cyano-N-ethyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 5016217
1-methyl-3-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]imidazolidin-2-one
CID 56781047
methyl 1-(2-pyridin-2-ylethyl)piperidine-4-carboxylate
CID 60648150
N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 24732380
N-[2-(dimethylamino)ethyl]-4-methylsulfonyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]benzamide
CID 24732077
N-benzyl-N-methyl-1-(2-pyridin-2-ylethyl)piperidin-4-amine
CID 171910751
N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]but-2-ynamide
CID 146091210
1-(2-pyridin-2-ylethyl)piperidine-3,4,5-triol
CID 157038979

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile (CID 24730995) is 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile is N#Cc1ccc(-c2ccc(S(=O)(=O)C3CCN(CCc4ccccn4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
The InChIKey is XIHUJYRWHNILIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c26-19-20-4-6-21(7-5-20)22-8-10-24(11-9-22)31(29,30)25-13-17-28(18-14-25)16-12-23-3-1-2-15-27-23/h1-11,15,25H,12-14,16-18H2.
What are the key properties of 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile has a molecular weight of 431.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 24730995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).