1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one

C12H13Br2NO3S — CID 81423253

IUPAC1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one
SMILESCc1cc(Br)c(S(=O)(=O)N2CC(C)CC2=O)cc1Br
InChIInChI=1S/C12H13Br2NO3S/c1-7-3-12(16)15(6-7)19(17,18)11-5-9(13)8(2)4-10(11)14/h4-5,7H,3,6H2,1-2H3
InChIKeyFQCPPDZTEKUKRJ-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.08
Rot. Bonds2

About 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one

1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one (PubChem CID 81423253) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one
PubChem CID81423253
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one
SMILESCc1cc(Br)c(S(=O)(=O)N2CC(C)CC2=O)cc1Br
InChIInChI=1S/C12H13Br2NO3S/c1-7-3-12(16)15(6-7)19(17,18)11-5-9(13)8(2)4-10(11)14/h4-5,7H,3,6H2,1-2H3
InChIKeyFQCPPDZTEKUKRJ-UHFFFAOYSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6R)-4-(2,5-dibromo-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 103931355
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 116528601
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 63100893
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
1-(2,5-dibromo-4-methylphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83220667
2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 81319938
1-(2,5-dibromo-4-methylphenyl)sulfonylpyrazole
CID 91670014
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 104512374
1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 81318632

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one (CID 81423253) is 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one is Cc1cc(Br)c(S(=O)(=O)N2CC(C)CC2=O)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one?
The InChIKey is FQCPPDZTEKUKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-7-3-12(16)15(6-7)19(17,18)11-5-9(13)8(2)4-10(11)14/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one?
1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one has a molecular weight of 411.12 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)sulfonyl-4-methylpyrrolidin-2-one is sourced from PubChem (CID 81423253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).