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

C13H16BrN3O2S — CID 8744775

IUPAC(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@H](C#N)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyNDSJVTJKVMYBIE-LLVKDONJSA-N
MW358.26 g/mol
LogP1.67
Rot. Bonds3

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

(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8744775) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8744775
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@H](C#N)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyNDSJVTJKVMYBIE-LLVKDONJSA-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

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63340736
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60681226
2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile
CID 82124536
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8749222
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9492812
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8797022
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
CID 8686412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 8744775) is (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile is C[C@H](C#N)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is NDSJVTJKVMYBIE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-11(10-15)16-6-8-17(9-7-16)20(18,19)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile?
(2R)-2-[4-(4-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 (2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8744775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).