4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile

C14H19BrN3O2S+ — CID 8686412

IUPAC4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
SMILESN#CCCC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrN3O2S/c15-13-3-5-14(6-4-13)21(19,20)18-11-9-17(10-12-18)8-2-1-7-16/h3-6H,1-2,8-12H2/p+1
InChIKeyBTCSFAAHDVFXHQ-UHFFFAOYSA-O
MW373.30 g/mol
LogP0.64
Rot. Bonds5

About 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile

4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile (PubChem CID 8686412) has the molecular formula C14H19BrN3O2S+ and a molecular weight of 373.30 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
PubChem CID8686412
Molecular FormulaC14H19BrN3O2S+
Molecular Weight373.30 g/mol
Exact Mass372.04
IUPAC Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
SMILESN#CCCC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrN3O2S/c15-13-3-5-14(6-4-13)21(19,20)18-11-9-17(10-12-18)8-2-1-7-16/h3-6H,1-2,8-12H2/p+1
InChIKeyBTCSFAAHDVFXHQ-UHFFFAOYSA-O
XLogP0.64
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4122064
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9443852
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60681226
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
CID 8744750
4-(4-bromophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 22503089
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile (CID 8686412) is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile is N#CCCC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile?
The InChIKey is BTCSFAAHDVFXHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrN3O2S/c15-13-3-5-14(6-4-13)21(19,20)18-11-9-17(10-12-18)8-2-1-7-16/h3-6H,1-2,8-12H2/p+1.
What are the key properties of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile?
4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile has a molecular weight of 373.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile is sourced from PubChem (CID 8686412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).