2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile

C20H23N3O2S — CID 3320579

IUPAC2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C20H23N3O2S/c1-16(2)17-7-9-19(10-8-17)26(24,25)23-13-11-22(12-14-23)20-6-4-3-5-18(20)15-21/h3-10,16H,11-14H2,1-2H3
InChIKeyBLJZMQJPUANNPR-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.19
Rot. Bonds4

About 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 3320579) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID3320579
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C20H23N3O2S/c1-16(2)17-7-9-19(10-8-17)26(24,25)23-13-11-22(12-14-23)20-6-4-3-5-18(20)15-21/h3-10,16H,11-14H2,1-2H3
InChIKeyBLJZMQJPUANNPR-UHFFFAOYSA-N
XLogP3.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
2-[4-[3-(2-hydroxypropyl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
CID 163908912
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 3320579) is 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile is CC(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is BLJZMQJPUANNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-16(2)17-7-9-19(10-8-17)26(24,25)23-13-11-22(12-14-23)20-6-4-3-5-18(20)15-21/h3-10,16H,11-14H2,1-2H3.
What are the key properties of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 369.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 3320579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).