2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one

C12H13NO3S — CID 13427338

IUPAC2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C=CC2C)cc1
InChIInChI=1S/C12H13NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-8,10H,1-2H3
InChIKeyPGQWTQRCHFCFNB-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.47
Rot. Bonds2

About 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one

2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one (PubChem CID 13427338) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
PubChem CID13427338
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C=CC2C)cc1
InChIInChI=1S/C12H13NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-8,10H,1-2H3
InChIKeyPGQWTQRCHFCFNB-UHFFFAOYSA-N
XLogP1.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one (CID 13427338) is 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C(=O)C=CC2C)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
The InChIKey is PGQWTQRCHFCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-3-6-11(7-4-9)17(15,16)13-10(2)5-8-12(13)14/h3-8,10H,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one?
2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one has a molecular weight of 251.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one is sourced from PubChem (CID 13427338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).