3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide

C16H24N4O2S — CID 71855791

IUPAC3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCN1CCN(C(C#N)c2ccccc2)CC1
InChIInChI=1S/C16H24N4O2S/c1-18-23(21,22)13-5-8-19-9-11-20(12-10-19)16(14-17)15-6-3-2-4-7-15/h2-4,6-7,16,18H,5,8-13H2,1H3
InChIKeyVCUPMWFAMCGXHQ-UHFFFAOYSA-N
MW336.46 g/mol
LogP0.81
Rot. Bonds7

About 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide

3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide (PubChem CID 71855791) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide
PubChem CID71855791
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCN1CCN(C(C#N)c2ccccc2)CC1
InChIInChI=1S/C16H24N4O2S/c1-18-23(21,22)13-5-8-19-9-11-20(12-10-19)16(14-17)15-6-3-2-4-7-15/h2-4,6-7,16,18H,5,8-13H2,1H3
InChIKeyVCUPMWFAMCGXHQ-UHFFFAOYSA-N
XLogP0.81
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide (CID 71855791) is 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCN1CCN(C(C#N)c2ccccc2)CC1.
What is the InChIKey of 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is VCUPMWFAMCGXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-18-23(21,22)13-5-8-19-9-11-20(12-10-19)16(14-17)15-6-3-2-4-7-15/h2-4,6-7,16,18H,5,8-13H2,1H3.
What are the key properties of 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide?
3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 336.46 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 71855791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).