2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile

C25H25N3O2S — CID 16618131

IUPAC2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H25N3O2S/c26-18-24-8-4-5-9-25(24)23-12-10-21(11-13-23)19-27-14-16-28(17-15-27)31(29,30)20-22-6-2-1-3-7-22/h1-13H,14-17,19-20H2
InChIKeyOXJIPKUSKDRJHY-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 16618131) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
PubChem CID16618131
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H25N3O2S/c26-18-24-8-4-5-9-25(24)23-12-10-21(11-13-23)19-27-14-16-28(17-15-27)31(29,30)20-22-6-2-1-3-7-22/h1-13H,14-17,19-20H2
InChIKeyOXJIPKUSKDRJHY-UHFFFAOYSA-N
XLogP3.87
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 37068902
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-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75386146
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile (CID 16618131) is 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is OXJIPKUSKDRJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c26-18-24-8-4-5-9-25(24)23-12-10-21(11-13-23)19-27-14-16-28(17-15-27)31(29,30)20-22-6-2-1-3-7-22/h1-13H,14-17,19-20H2.
What are the key properties of 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 431.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 16618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).