1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea

C24H23Cl2N3O5S — CID 59406054

About 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea

1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea (PubChem CID 59406054) has the molecular formula C24H23Cl2N3O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea
• PubChem CID: 59406054
• Molecular Formula: C24H23Cl2N3O5S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.07
• IUPAC Name: 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea
• SMILES: COc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(NC(=O)NS(C)(=O)=O)cc2)c1
• InChI: InChI=1S/C24H23Cl2N3O5S/c1-34-19-5-3-4-17(14-19)8-11-22-20(25)15-21(26)23(30)29(22)13-12-16-6-9-18(10-7-16)27-24(31)28-35(2,32)33/h3-11,14-15H,12-13H2,1-2H3,(H2,27,28,31)/b11-8+
• InChIKey: PKAHZHRBMATLAS-DHZHZOJOSA-N
• XLogP: 4.66
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea?

The IUPAC name of 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea (CID 59406054) is 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea.

What is the SMILES notation for 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea?

The canonical SMILES for 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea is COc1cccc(/C=C/c2c(Cl)cc(Cl)c(=O)n2CCc2ccc(NC(=O)NS(C)(=O)=O)cc2)c1.

What is the InChIKey of 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea?

The InChIKey is PKAHZHRBMATLAS-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5S/c1-34-19-5-3-4-17(14-19)8-11-22-20(25)15-21(26)23(30)29(22)13-12-16-6-9-18(10-7-16)27-24(31)28-35(2,32)33/h3-11,14-15H,12-13H2,1-2H3,(H2,27,28,31)/b11-8+.

What are the key properties of 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea?

1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea has a molecular weight of 536.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-dichloro-2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]phenyl]-3-methylsulfonylurea is sourced from PubChem (CID 59406054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).