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

C24H23N3O2S — CID 31262539

IUPAC2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H23N3O2S/c25-18-22-6-4-5-9-24(22)21-12-10-20(11-13-21)19-26-14-16-27(17-15-26)30(28,29)23-7-2-1-3-8-23/h1-13H,14-17,19H2
InChIKeyCDOYICNYVDGOPZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.73
Rot. Bonds5

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

2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 31262539) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
PubChem CID31262539
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H23N3O2S/c25-18-22-6-4-5-9-24(22)21-12-10-20(11-13-21)19-26-14-16-27(17-15-26)30(28,29)23-7-2-1-3-8-23/h1-13H,14-17,19H2
InChIKeyCDOYICNYVDGOPZ-UHFFFAOYSA-N
XLogP3.73
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 16618131
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
2-[4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 30739189
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75386146
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56912045
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile (CID 31262539) is 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is CDOYICNYVDGOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c25-18-22-6-4-5-9-24(22)21-12-10-20(11-13-21)19-26-14-16-27(17-15-26)30(28,29)23-7-2-1-3-8-23/h1-13H,14-17,19H2.
What are the key properties of 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 31262539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).