4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile

C15H21N3O2S — CID 8691903

IUPAC4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CCCC#N)CC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-14-4-6-15(7-5-14)21(19,20)18-12-10-17(11-13-18)9-3-2-8-16/h4-7H,2-3,9-13H2,1H3
InChIKeyUJAIMRRGRVFKAO-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.61
Rot. Bonds5

About 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile

4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile (PubChem CID 8691903) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
PubChem CID8691903
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CCCC#N)CC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-14-4-6-15(7-5-14)21(19,20)18-12-10-17(11-13-18)9-3-2-8-16/h4-7H,2-3,9-13H2,1H3
InChIKeyUJAIMRRGRVFKAO-UHFFFAOYSA-N
XLogP1.61
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8689243
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
CID 3101518
1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine
CID 71192302
1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 110290651
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile (CID 8691903) is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile is Cc1ccc(S(=O)(=O)N2CCN(CCCC#N)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
The InChIKey is UJAIMRRGRVFKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-14-4-6-15(7-5-14)21(19,20)18-12-10-17(11-13-18)9-3-2-8-16/h4-7H,2-3,9-13H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile has a molecular weight of 307.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile is sourced from PubChem (CID 8691903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).