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

C27H24Cl2N4O4S — CID 136818261

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

2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide (PubChem CID 136818261) has the molecular formula C27H24Cl2N4O4S and a molecular weight of 571.49 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
• PubChem CID: 136818261
• Molecular Formula: C27H24Cl2N4O4S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.09
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H24Cl2N4O4S/c1-17-6-9-22(10-7-17)38(36,37)33(15-19-8-11-23(28)24(29)13-19)16-26(35)31-21-5-3-4-20(14-21)27-30-18(2)12-25(34)32-27/h3-14H,15-16H2,1-2H3,(H,31,35)(H,30,32,34)
• InChIKey: GVIPZZJBGXPOBN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide (CID 136818261) is 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is GVIPZZJBGXPOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4S/c1-17-6-9-22(10-7-17)38(36,37)33(15-19-8-11-23(28)24(29)13-19)16-26(35)31-21-5-3-4-20(14-21)27-30-18(2)12-25(34)32-27/h3-14H,15-16H2,1-2H3,(H,31,35)(H,30,32,34).

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

2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide has a molecular weight of 571.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide is sourced from PubChem (CID 136818261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).