3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one

C21H20ClN3O3S — CID 90404470

IUPAC3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one
SMILESCn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(Cc3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H20ClN3O3S/c1-24-13-20(23-14-24)29(27,28)25-12-19(16-7-3-2-4-8-16)18(21(25)26)11-15-6-5-9-17(22)10-15/h2-10,13-14,18-19H,11-12H2,1H3
InChIKeyYHBMGRWAGLUQBG-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.25
Rot. Bonds5

About 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one

3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one (PubChem CID 90404470) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one
PubChem CID90404470
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one
SMILESCn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(Cc3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H20ClN3O3S/c1-24-13-20(23-14-24)29(27,28)25-12-19(16-7-3-2-4-8-16)18(21(25)26)11-15-6-5-9-17(22)10-15/h2-10,13-14,18-19H,11-12H2,1H3
InChIKeyYHBMGRWAGLUQBG-UHFFFAOYSA-N
XLogP3.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one (CID 90404470) is 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one is Cn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(Cc3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one?
The InChIKey is YHBMGRWAGLUQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-24-13-20(23-14-24)29(27,28)25-12-19(16-7-3-2-4-8-16)18(21(25)26)11-15-6-5-9-17(22)10-15/h2-10,13-14,18-19H,11-12H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one?
3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one has a molecular weight of 429.93 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 90404470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).