4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile

C14H17N3O3S — CID 27299472

IUPAC4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N3O3S/c1-12(18)16-6-8-17(9-7-16)21(19,20)11-14-4-2-13(10-15)3-5-14/h2-5H,6-9,11H2,1H3
InChIKeyGVJGHCATVKMKCQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.55
Rot. Bonds3

About 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile

4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 27299472) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID27299472
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N3O3S/c1-12(18)16-6-8-17(9-7-16)21(19,20)11-14-4-2-13(10-15)3-5-14/h2-5H,6-9,11H2,1H3
InChIKeyGVJGHCATVKMKCQ-UHFFFAOYSA-N
XLogP0.55
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile (CID 27299472) is 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile is CC(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is GVJGHCATVKMKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-12(18)16-6-8-17(9-7-16)21(19,20)11-14-4-2-13(10-15)3-5-14/h2-5H,6-9,11H2,1H3.
What are the key properties of 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 27299472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).