1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one

C14H18BrNO3S — CID 104512374

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CC(C(C)C)CC1=O
InChIInChI=1S/C14H18BrNO3S/c1-9(2)11-6-14(17)16(8-11)20(18,19)13-7-12(15)5-4-10(13)3/h4-5,7,9,11H,6,8H2,1-3H3
InChIKeyBDRYMNJAPVQADF-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.95
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one

1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512374) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512374
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CC(C(C)C)CC1=O
InChIInChI=1S/C14H18BrNO3S/c1-9(2)11-6-14(17)16(8-11)20(18,19)13-7-12(15)5-4-10(13)3/h4-5,7,9,11H,6,8H2,1-3H3
InChIKeyBDRYMNJAPVQADF-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512380
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-(5-bromo-2-methylphenyl)sulfonylimidazolidin-2-one
CID 61215707
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 116528601
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 106468195
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650834

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one (CID 104512374) is 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one is Cc1ccc(Br)cc1S(=O)(=O)N1CC(C(C)C)CC1=O.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is BDRYMNJAPVQADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-9(2)11-6-14(17)16(8-11)20(18,19)13-7-12(15)5-4-10(13)3/h4-5,7,9,11H,6,8H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 360.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).