1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one

C18H19NO4S — CID 122137382

IUPAC1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(Oc3ccc(S(C)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-3-5-14(6-4-13)19-12-11-17(18(19)20)23-15-7-9-16(10-8-15)24(2,21)22/h3-10,17H,11-12H2,1-2H3
InChIKeyWTGAHCISTQEBET-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one

1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one (PubChem CID 122137382) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
PubChem CID122137382
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(Oc3ccc(S(C)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-3-5-14(6-4-13)19-12-11-17(18(19)20)23-15-7-9-16(10-8-15)24(2,21)22/h3-10,17H,11-12H2,1-2H3
InChIKeyWTGAHCISTQEBET-UHFFFAOYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one (CID 122137382) is 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one is Cc1ccc(N2CCC(Oc3ccc(S(C)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one?
The InChIKey is WTGAHCISTQEBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-3-5-14(6-4-13)19-12-11-17(18(19)20)23-15-7-9-16(10-8-15)24(2,21)22/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one?
1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 122137382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).