N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C20H24N8O3S — CID 90600312

About N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90600312) has the molecular formula C20H24N8O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• PubChem CID: 90600312
• Molecular Formula: C20H24N8O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.17
• IUPAC Name: N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1
• InChI: InChI=1S/C20H24N8O3S/c21-32(30,31)17-3-1-15(2-4-17)5-8-23-20(29)16-6-9-27(10-7-16)18-11-19(25-13-24-18)28-14-22-12-26-28/h1-4,11-14,16H,5-10H2,(H,23,29)(H2,21,30,31)
• InChIKey: YGZKGHGLFVXLDL-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90600312) is N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1.

What is the InChIKey of N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

The InChIKey is YGZKGHGLFVXLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3S/c21-32(30,31)17-3-1-15(2-4-17)5-8-23-20(29)16-6-9-27(10-7-16)18-11-19(25-13-24-18)28-14-22-12-26-28/h1-4,11-14,16H,5-10H2,(H,23,29)(H2,21,30,31).

What are the key properties of N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?

N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90600312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).