2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide

C28H27ClN4O5S — CID 136818306

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide (PubChem CID 136818306) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
• PubChem CID: 136818306
• Molecular Formula: C28H27ClN4O5S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1Cl
• InChI: InChI=1S/C28H27ClN4O5S/c1-19-15-26(34)32-28(30-19)21-9-6-10-22(16-21)31-27(35)18-33(14-13-20-7-4-3-5-8-20)39(36,37)23-11-12-25(38-2)24(29)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,31,35)(H,30,32,34)
• InChIKey: OPVNJNKEUYLYNA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide?

The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide (CID 136818306) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1Cl.

What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide?

The InChIKey is OPVNJNKEUYLYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-19-15-26(34)32-28(30-19)21-9-6-10-22(16-21)31-27(35)18-33(14-13-20-7-4-3-5-8-20)39(36,37)23-11-12-25(38-2)24(29)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,31,35)(H,30,32,34).

What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide?

2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide has a molecular weight of 567.07 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide is sourced from PubChem (CID 136818306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).