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

IUPAC1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NN2C(=O)CCC2=O)c1
InChIInChI=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
InChIKeyJQMVFGFDORFTRY-KRWDZBQOSA-N
MW570.07 g/mol
LogP3.59
Rot. Bonds9

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 Name1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
PubChem CID134514491
Molecular FormulaC28H28ClN3O6S
Molecular Weight570.07 g/mol
Exact Mass569.14
IUPAC Name1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NN2C(=O)CCC2=O)c1
InChIInChI=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
InChIKeyJQMVFGFDORFTRY-KRWDZBQOSA-N
XLogP3.59
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).