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

C13H16BrN3O2S — CID 60641755

IUPAC2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C13H16BrN3O2S/c1-11(10-15)16-5-7-17(8-6-16)20(18,19)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8H2,1H3
InChIKeyYBQSUFLGZMTKRZ-UHFFFAOYSA-N
MW358.26 g/mol
LogP1.67
Rot. Bonds3

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

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 60641755) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID60641755
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C13H16BrN3O2S/c1-11(10-15)16-5-7-17(8-6-16)20(18,19)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8H2,1H3
InChIKeyYBQSUFLGZMTKRZ-UHFFFAOYSA-N
XLogP1.67
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylpropanamide
CID 60516391
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
(2S)-2-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9025380
2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63340736
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8749222
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
4-(3-bromophenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534495
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 60641755) is 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile is CC(C#N)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is YBQSUFLGZMTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-11(10-15)16-5-7-17(8-6-16)20(18,19)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 358.26 g/mol, XLogP of 1.67, 3 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]propanenitrile is sourced from PubChem (CID 60641755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).