3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

C21H23N3O3S — CID 2711263

IUPAC3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-16(2)18-6-8-20(9-7-18)28(26,27)24-12-10-23(11-13-24)21(25)19-5-3-4-17(14-19)15-22/h3-9,14,16H,10-13H2,1-2H3
InChIKeyWDFZAQGLLZJTHV-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.83
Rot. Bonds4

About 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 2711263) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID2711263
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-16(2)18-6-8-20(9-7-18)28(26,27)24-12-10-23(11-13-24)21(25)19-5-3-4-17(14-19)15-22/h3-9,14,16H,10-13H2,1-2H3
InChIKeyWDFZAQGLLZJTHV-UHFFFAOYSA-N
XLogP2.83
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 33155139
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
(2,6-difluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4249772
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 2711263) is 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is WDFZAQGLLZJTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-16(2)18-6-8-20(9-7-18)28(26,27)24-12-10-23(11-13-24)21(25)19-5-3-4-17(14-19)15-22/h3-9,14,16H,10-13H2,1-2H3.
What are the key properties of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 397.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 2711263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).