4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one

C17H23NO3S — CID 15922914

IUPAC4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one
SMILESCCCCCC1=C(C)C(=O)NC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3S/c1-4-5-6-7-15-13(3)16(19)18-17(15)22(20,21)14-10-8-12(2)9-11-14/h8-11,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyQKDFMGUBSMDLFR-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.12
Rot. Bonds6

About 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one

4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one (PubChem CID 15922914) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one
PubChem CID15922914
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one
SMILESCCCCCC1=C(C)C(=O)NC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3S/c1-4-5-6-7-15-13(3)16(19)18-17(15)22(20,21)14-10-8-12(2)9-11-14/h8-11,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyQKDFMGUBSMDLFR-UHFFFAOYSA-N
XLogP3.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-methyl-2-(4-methylphenyl)sulfonyl-1,2-dihydropyrrol-5-one
CID 11033225
(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
CID 102207547
2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate
CID 15922912
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
formaldehyde;hexane;1,4-xylene
CID 143308406
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
CID 46862062
tributyl-[3-(4-methylphenyl)sulfonylcyclobutyl]stannane
CID 134881012
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one (CID 15922914) is 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one is CCCCCC1=C(C)C(=O)NC1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one?
The InChIKey is QKDFMGUBSMDLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-5-6-7-15-13(3)16(19)18-17(15)22(20,21)14-10-8-12(2)9-11-14/h8-11,17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one?
4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one has a molecular weight of 321.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 15922914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).