4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane

C17H30BrNO3S — CID 143616504

IUPAC4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)N2CC(=O)C(Br)C2)cc1
InChIInChI=1S/C11H12BrNO3S.3C2H6/c1-8-2-4-9(5-3-8)17(15,16)13-6-10(12)11(14)7-13;3*1-2/h2-5,10H,6-7H2,1H3;3*1-2H3
InChIKeySYPAMFDBFJMBGW-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.41
Rot. Bonds2

About 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane

4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane (PubChem CID 143616504) has the molecular formula C17H30BrNO3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
PubChem CID143616504
Molecular FormulaC17H30BrNO3S
Molecular Weight408.40 g/mol
Exact Mass407.11
IUPAC Name4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)N2CC(=O)C(Br)C2)cc1
InChIInChI=1S/C11H12BrNO3S.3C2H6/c1-8-2-4-9(5-3-8)17(15,16)13-6-10(12)11(14)7-13;3*1-2/h2-5,10H,6-7H2,1H3;3*1-2H3
InChIKeySYPAMFDBFJMBGW-UHFFFAOYSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane (CID 143616504) is 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane is CC.CC.CC.Cc1ccc(S(=O)(=O)N2CC(=O)C(Br)C2)cc1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane?
The InChIKey is SYPAMFDBFJMBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S.3C2H6/c1-8-2-4-9(5-3-8)17(15,16)13-6-10(12)11(14)7-13;3*1-2/h2-5,10H,6-7H2,1H3;3*1-2H3.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane?
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane has a molecular weight of 408.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane is sourced from PubChem (CID 143616504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).