3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile

C16H21N3O3S — CID 86928453

IUPAC3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)15(20)18-7-9-19(10-8-18)23(21,22)14-6-4-5-13(11-14)12-17/h4-6,11H,7-10H2,1-3H3
InChIKeyVKXWEBRCHJGHTM-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.44
Rot. Bonds2

About 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 86928453) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID86928453
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)15(20)18-7-9-19(10-8-18)23(21,22)14-6-4-5-13(11-14)12-17/h4-6,11H,7-10H2,1-3H3
InChIKeyVKXWEBRCHJGHTM-UHFFFAOYSA-N
XLogP1.44
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797804
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 136571304
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 56832463
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
methyl 2-(4-chlorophenyl)-2-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]acetate
CID 42958835

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 86928453) is 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile is CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is VKXWEBRCHJGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2,3)15(20)18-7-9-19(10-8-18)23(21,22)14-6-4-5-13(11-14)12-17/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 335.43 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 86928453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).