4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile

C16H21N3O3S — CID 17452188

IUPAC4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H21N3O3S/c1-13(2)16(20)18-7-9-19(10-8-18)23(21,22)12-15-5-3-14(11-17)4-6-15/h3-6,13H,7-10,12H2,1-2H3
InChIKeyIDTLZNXPFBUIEH-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.19
Rot. Bonds4

About 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile

4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 17452188) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID17452188
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H21N3O3S/c1-13(2)16(20)18-7-9-19(10-8-18)23(21,22)12-15-5-3-14(11-17)4-6-15/h3-6,13H,7-10,12H2,1-2H3
InChIKeyIDTLZNXPFBUIEH-UHFFFAOYSA-N
XLogP1.19
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile (CID 17452188) is 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile is CC(C)C(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is IDTLZNXPFBUIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-13(2)16(20)18-7-9-19(10-8-18)23(21,22)12-15-5-3-14(11-17)4-6-15/h3-6,13H,7-10,12H2,1-2H3.
What are the key properties of 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 335.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 17452188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).