1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one

C12H15BrN2O3S — CID 104512380

IUPAC1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(S(=O)(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C12H15BrN2O3S/c1-8(2)9-3-12(16)15(7-9)19(17,18)11-4-10(13)5-14-6-11/h4-6,8-9H,3,7H2,1-2H3
InChIKeyLLELIHZQKNTOOD-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.04
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one

1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512380) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512380
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(S(=O)(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C12H15BrN2O3S/c1-8(2)9-3-12(16)15(7-9)19(17,18)11-4-10(13)5-14-6-11/h4-6,8-9H,3,7H2,1-2H3
InChIKeyLLELIHZQKNTOOD-UHFFFAOYSA-N
XLogP2.04
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512380) is 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(S(=O)(=O)c2cncc(Br)c2)C1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is LLELIHZQKNTOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8(2)9-3-12(16)15(7-9)19(17,18)11-4-10(13)5-14-6-11/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one?
1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 347.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).