3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide

C18H24N6O3S — CID 162644836

IUPAC3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H24N6O3S/c19-28(26,27)16-4-2-15(3-5-16)14-22-17(25)6-9-23-10-12-24(13-11-23)18-20-7-1-8-21-18/h1-5,7-8H,6,9-14H2,(H,22,25)(H2,19,26,27)
InChIKeyDYMIXDAYDQNVPD-UHFFFAOYSA-N
MW404.50 g/mol
LogP-0.05
Rot. Bonds7

About 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide

3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 162644836) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID162644836
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H24N6O3S/c19-28(26,27)16-4-2-15(3-5-16)14-22-17(25)6-9-23-10-12-24(13-11-23)18-20-7-1-8-21-18/h1-5,7-8H,6,9-14H2,(H,22,25)(H2,19,26,27)
InChIKeyDYMIXDAYDQNVPD-UHFFFAOYSA-N
XLogP-0.05
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 162644836) is 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide is NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is DYMIXDAYDQNVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c19-28(26,27)16-4-2-15(3-5-16)14-22-17(25)6-9-23-10-12-24(13-11-23)18-20-7-1-8-21-18/h1-5,7-8H,6,9-14H2,(H,22,25)(H2,19,26,27).
What are the key properties of 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide?
3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 404.50 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 162644836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).