4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile

C15H15N5O2S — CID 2802616

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C15H15N5O2S/c16-12-13-2-4-14(5-3-13)23(21,22)20-10-8-19(9-11-20)15-17-6-1-7-18-15/h1-7H,8-11H2
InChIKeyNOXPBBNJECMBLM-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile

4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 2802616) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID2802616
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C15H15N5O2S/c16-12-13-2-4-14(5-3-13)23(21,22)20-10-8-19(9-11-20)15-17-6-1-7-18-15/h1-7H,8-11H2
InChIKeyNOXPBBNJECMBLM-UHFFFAOYSA-N
XLogP0.86
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile (CID 2802616) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is NOXPBBNJECMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c16-12-13-2-4-14(5-3-13)23(21,22)20-10-8-19(9-11-20)15-17-6-1-7-18-15/h1-7H,8-11H2.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile?
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 329.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 2802616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).