2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile

C21H20N4O2S — CID 110348609

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2nc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H20N4O2S/c22-15-19-14-18-8-4-5-9-20(18)23-21(19)24-10-12-25(13-11-24)28(26,27)16-17-6-2-1-3-7-17/h1-9,14H,10-13,16H2
InChIKeyUJHWBHCEDORINO-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.76
Rot. Bonds4

About 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile

2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 110348609) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
PubChem CID110348609
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2nc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H20N4O2S/c22-15-19-14-18-8-4-5-9-20(18)23-21(19)24-10-12-25(13-11-24)28(26,27)16-17-6-2-1-3-7-17/h1-9,14H,10-13,16H2
InChIKeyUJHWBHCEDORINO-UHFFFAOYSA-N
XLogP2.76
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-3-phenylquinoxaline
CID 46093711
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 110348607
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348555
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 146074623
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348550
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)quinoline-3-carbonitrile
CID 106314206
2-(3-hydroxy-4-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 103896118
4-(4-benzylsulfonylpiperazin-1-yl)-5-fluoroquinazoline
CID 60520728
4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
CID 87020756
2-[3-(morpholine-4-carbonyl)azetidin-1-yl]quinoline-3-carbonitrile
CID 163353105
2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 16618131
2-(2-phenylmorpholin-4-yl)quinoline-3-carbonitrile
CID 52985652

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile (CID 110348609) is 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile is N#Cc1cc2ccccc2nc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
The InChIKey is UJHWBHCEDORINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c22-15-19-14-18-8-4-5-9-20(18)23-21(19)24-10-12-25(13-11-24)28(26,27)16-17-6-2-1-3-7-17/h1-9,14H,10-13,16H2.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile?
2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 110348609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).