2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile

C18H18BrN3O2S — CID 112799273

IUPAC2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H18BrN3O2S/c19-16-7-4-8-17(13-16)25(23,24)22-11-9-21(10-12-22)18(14-20)15-5-2-1-3-6-15/h1-8,13,18H,9-12H2
InChIKeyQCLFUWBCRKHGIT-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.02
Rot. Bonds4

About 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112799273) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
PubChem CID112799273
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H18BrN3O2S/c19-16-7-4-8-17(13-16)25(23,24)22-11-9-21(10-12-22)18(14-20)15-5-2-1-3-6-15/h1-8,13,18H,9-12H2
InChIKeyQCLFUWBCRKHGIT-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349497
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799262
1-(3-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 46799835
4-(3-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]piperazine-1-carboxamide
CID 41256143
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile (CID 112799273) is 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is QCLFUWBCRKHGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-16-7-4-8-17(13-16)25(23,24)22-11-9-21(10-12-22)18(14-20)15-5-2-1-3-6-15/h1-8,13,18H,9-12H2.
What are the key properties of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile?
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 420.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112799273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).