2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile

C23H22N4O2S — CID 37068902

IUPAC2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C23H22N4O2S/c24-16-21-4-1-2-6-23(21)20-9-7-19(8-10-20)18-26-12-14-27(15-13-26)30(28,29)22-5-3-11-25-17-22/h1-11,17H,12-15,18H2
InChIKeyXLMQAEWPHKKTIS-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 37068902) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
PubChem CID37068902
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C23H22N4O2S/c24-16-21-4-1-2-6-23(21)20-9-7-19(8-10-20)18-26-12-14-27(15-13-26)30(28,29)22-5-3-11-25-17-22/h1-11,17H,12-15,18H2
InChIKeyXLMQAEWPHKKTIS-UHFFFAOYSA-N
XLogP3.13
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 16618131
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921733
2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 37067559
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963
2-[4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 30739189
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile (CID 37068902) is 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is XLMQAEWPHKKTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c24-16-21-4-1-2-6-23(21)20-9-7-19(8-10-20)18-26-12-14-27(15-13-26)30(28,29)22-5-3-11-25-17-22/h1-11,17H,12-15,18H2.
What are the key properties of 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 418.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 37068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).