4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C18H18BrN3O2S — CID 27218772

IUPAC4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H18BrN3O2S/c19-17-2-1-3-18(12-17)25(23,24)22-10-8-21(9-11-22)14-16-6-4-15(13-20)5-7-16/h1-7,12H,8-11,14H2
InChIKeyKQICLKWJSLKRFD-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.83
Rot. Bonds4

About 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 27218772) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID27218772
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H18BrN3O2S/c19-17-2-1-3-18(12-17)25(23,24)22-10-8-21(9-11-22)14-16-6-4-15(13-20)5-7-16/h1-7,12H,8-11,14H2
InChIKeyKQICLKWJSLKRFD-UHFFFAOYSA-N
XLogP2.83
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34691733
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55361734
3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
CID 55871159
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 27218772) is 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is KQICLKWJSLKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-17-2-1-3-18(12-17)25(23,24)22-10-8-21(9-11-22)14-16-6-4-15(13-20)5-7-16/h1-7,12H,8-11,14H2.
What are the key properties of 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 420.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 27218772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).