3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide

C20H27N5O3S — CID 42439946

IUPAC3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
SMILESCc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C20H27N5O3S/c1-16-5-6-18(15-17(16)2)19(26)21-9-4-14-29(27,28)25-12-10-24(11-13-25)20-22-7-3-8-23-20/h3,5-8,15H,4,9-14H2,1-2H3,(H,21,26)
InChIKeyXGAPGUIWNFZKOA-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.37
Rot. Bonds7

About 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide

3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide (PubChem CID 42439946) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
PubChem CID42439946
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
SMILESCc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C20H27N5O3S/c1-16-5-6-18(15-17(16)2)19(26)21-9-4-14-29(27,28)25-12-10-24(11-13-25)20-22-7-3-8-23-20/h3,5-8,15H,4,9-14H2,1-2H3,(H,21,26)
InChIKeyXGAPGUIWNFZKOA-UHFFFAOYSA-N
XLogP1.37
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide (CID 42439946) is 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide is Cc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
The InChIKey is XGAPGUIWNFZKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-16-5-6-18(15-17(16)2)19(26)21-9-4-14-29(27,28)25-12-10-24(11-13-25)20-22-7-3-8-23-20/h3,5-8,15H,4,9-14H2,1-2H3,(H,21,26).
What are the key properties of 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide has a molecular weight of 417.54 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide is sourced from PubChem (CID 42439946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).