1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one

C20H23NO4S — CID 146242705

IUPAC1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCC2=O)cc1CCOCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-16-9-10-19(26(23,24)21-12-5-8-20(21)22)14-18(16)11-13-25-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,14H,5,8,11-13,15H2,1H3
InChIKeyHTDLRAKRSQKCPV-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.07
Rot. Bonds7

About 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one

1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one (PubChem CID 146242705) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one
PubChem CID146242705
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCC2=O)cc1CCOCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-16-9-10-19(26(23,24)21-12-5-8-20(21)22)14-18(16)11-13-25-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,14H,5,8,11-13,15H2,1H3
InChIKeyHTDLRAKRSQKCPV-UHFFFAOYSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one?
The IUPAC name of 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one (CID 146242705) is 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one?
The canonical SMILES for 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2CCCC2=O)cc1CCOCc1ccccc1.
What is the InChIKey of 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one?
The InChIKey is HTDLRAKRSQKCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-9-10-19(26(23,24)21-12-5-8-20(21)22)14-18(16)11-13-25-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,14H,5,8,11-13,15H2,1H3.
What are the key properties of 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one?
1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one has a molecular weight of 373.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2-phenylmethoxyethyl)phenyl]sulfonylpyrrolidin-2-one is sourced from PubChem (CID 146242705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).