1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione

C28H28ClN3O6S — CID 134514491

About 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione

1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione (PubChem CID 134514491) has the molecular formula C28H28ClN3O6S and a molecular weight of 570.07 g/mol. Its IUPAC name is 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
• PubChem CID: 134514491
• Molecular Formula: C28H28ClN3O6S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.14
• IUPAC Name: 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
• SMILES: CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NN2C(=O)CCC2=O)c1
• InChI: InChI=1S/C28H28ClN3O6S/c1-4-39(37,38)16-18-5-10-21(28(36)19-6-8-20(29)9-7-19)23(13-18)24-15-31(3)27(35)14-22(24)17(2)30-32-25(33)11-12-26(32)34/h5-10,13-15,17,30H,4,11-12,16H2,1-3H3/t17-/m0/s1
• InChIKey: JQMVFGFDORFTRY-KRWDZBQOSA-N
• XLogP: 3.59
• TPSA: 122.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione (CID 134514491) is 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NN2C(=O)CCC2=O)c1.

What is the InChIKey of 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione?

The InChIKey is JQMVFGFDORFTRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28ClN3O6S/c1-4-39(37,38)16-18-5-10-21(28(36)19-6-8-20(29)9-7-19)23(13-18)24-15-31(3)27(35)14-22(24)17(2)30-32-25(33)11-12-26(32)34/h5-10,13-15,17,30H,4,11-12,16H2,1-3H3/t17-/m0/s1.

What are the key properties of 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione?

1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione has a molecular weight of 570.07 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 134514491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).