N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide

C29H31N7O3S — CID 121071826

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 121071826) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
• PubChem CID: 121071826
• Molecular Formula: C29H31N7O3S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(c4ccc(-c5ccccc5C)nn4)CC3)cc2)nc(C)n1
• InChI: InChI=1S/C29H31N7O3S/c1-19-6-4-5-7-25(19)26-12-13-28(34-33-26)36-16-14-22(15-17-36)29(37)32-23-8-10-24(11-9-23)40(38,39)35-27-18-20(2)30-21(3)31-27/h4-13,18,22H,14-17H2,1-3H3,(H,32,37)(H,30,31,35)
• InChIKey: UQPYQBOIQYBDGQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide (CID 121071826) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(c4ccc(-c5ccccc5C)nn4)CC3)cc2)nc(C)n1.

What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide?

The InChIKey is UQPYQBOIQYBDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-19-6-4-5-7-25(19)26-12-13-28(34-33-26)36-16-14-22(15-17-36)29(37)32-23-8-10-24(11-9-23)40(38,39)35-27-18-20(2)30-21(3)31-27/h4-13,18,22H,14-17H2,1-3H3,(H,32,37)(H,30,31,35).

What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide?

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121071826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).