N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

C28H28N4O4S — CID 136818285

About N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 136818285) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
• PubChem CID: 136818285
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2cccc(C)c2)cc1
• InChI: InChI=1S/C28H28N4O4S/c1-19-10-12-25(13-11-19)37(35,36)32(17-22-7-4-6-20(2)14-22)18-27(34)30-24-9-5-8-23(16-24)28-29-21(3)15-26(33)31-28/h4-16H,17-18H2,1-3H3,(H,30,34)(H,29,31,33)
• InChIKey: CWKWSMCYTACLPV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 136818285) is N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2cccc(C)c2)cc1.

What is the InChIKey of N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?

The InChIKey is CWKWSMCYTACLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-19-10-12-25(13-11-19)37(35,36)32(17-22-7-4-6-20(2)14-22)18-27(34)30-24-9-5-8-23(16-24)28-29-21(3)15-26(33)31-28/h4-16H,17-18H2,1-3H3,(H,30,34)(H,29,31,33).

What are the key properties of N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?

N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 516.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 136818285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).