6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile

C18H20N4O2S — CID 110645087

IUPAC6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)nc1
InChIInChI=1S/C18H20N4O2S/c19-14-17-6-7-18(20-15-17)21-9-11-22(12-10-21)25(23,24)13-8-16-4-2-1-3-5-16/h1-7,15H,8-13H2
InChIKeyOTYRVXRXHSLFRN-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.65
Rot. Bonds5

About 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 110645087) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID110645087
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)nc1
InChIInChI=1S/C18H20N4O2S/c19-14-17-6-7-18(20-15-17)21-9-11-22(12-10-21)25(23,24)13-8-16-4-2-1-3-5-16/h1-7,15H,8-13H2
InChIKeyOTYRVXRXHSLFRN-UHFFFAOYSA-N
XLogP1.65
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 3859154
6-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 2746542
6-[4-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23133627
6-[(3R)-3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95722474
6-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 56908017
6-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122047879
4-(5-cyano-2-pyridinyl)-N-phenylpiperazine-1-carboxamide
CID 2746537
6-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56820268
6-(4-benzoylpiperidin-1-yl)pyridine-3-carbonitrile
CID 26035276
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23763505
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
1-(5-cyano-2-pyridinyl)-N-phenylmethoxypiperidine-4-carboxamide
CID 17468210

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 110645087) is 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)nc1.
What is the InChIKey of 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is OTYRVXRXHSLFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c19-14-17-6-7-18(20-15-17)21-9-11-22(12-10-21)25(23,24)13-8-16-4-2-1-3-5-16/h1-7,15H,8-13H2.
What are the key properties of 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 356.45 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 110645087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).