2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate

C16H19NO5S — CID 15922912

IUPAC2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)C(S(=O)(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C16H19NO5S/c1-10-4-6-13(7-5-10)23(20,21)16-11(2)14(15(19)17-16)8-9-22-12(3)18/h4-7,16H,8-9H2,1-3H3,(H,17,19)
InChIKeyOALOWDUOCFCVCN-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.49
Rot. Bonds5

About 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate

2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate (PubChem CID 15922912) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate
PubChem CID15922912
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)C(S(=O)(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C16H19NO5S/c1-10-4-6-13(7-5-10)23(20,21)16-11(2)14(15(19)17-16)8-9-22-12(3)18/h4-7,16H,8-9H2,1-3H3,(H,17,19)
InChIKeyOALOWDUOCFCVCN-UHFFFAOYSA-N
XLogP1.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-methyl-2-(4-methylphenyl)sulfonyl-1,2-dihydropyrrol-5-one
CID 11033225
2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate
CID 4517592
4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one
CID 15922914
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
CID 102207547
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
[(2R,3S,6R)-3-acetyloxy-6-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122389497
butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene
CID 67946449
2-azulen-6-ylethyl acetate
CID 593065
4-[Bis(4-methylphenyl)stannyl]butyl acetate
CID 78068064
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate?
The IUPAC name of 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate (CID 15922912) is 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate?
The canonical SMILES for 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate is CC(=O)OCCC1=C(C)C(S(=O)(=O)c2ccc(C)cc2)NC1=O.
What is the InChIKey of 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate?
The InChIKey is OALOWDUOCFCVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10-4-6-13(7-5-10)23(20,21)16-11(2)14(15(19)17-16)8-9-22-12(3)18/h4-7,16H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate?
2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate has a molecular weight of 337.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate is sourced from PubChem (CID 15922912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).