2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile

C13H17N3O2S — CID 65449385

IUPAC2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1
InChIInChI=1S/C13H17N3O2S/c1-11-9-16(7-6-15-11)19(17,18)10-13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3
InChIKeyZWKRHHKJXWVKGX-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds3

About 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile

2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 65449385) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID65449385
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1
InChIInChI=1S/C13H17N3O2S/c1-11-9-16(7-6-15-11)19(17,18)10-13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3
InChIKeyZWKRHHKJXWVKGX-UHFFFAOYSA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile (CID 65449385) is 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile is CC1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1.
What is the InChIKey of 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is ZWKRHHKJXWVKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-11-9-16(7-6-15-11)19(17,18)10-13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3.
What are the key properties of 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 65449385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).