1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one

C13H18BrNO3S2 — CID 104512397

IUPAC1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one
SMILESCc1sc(Br)cc1S(=O)(=O)N1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C13H18BrNO3S2/c1-8-10(6-11(14)19-8)20(17,18)15-7-9(5-12(15)16)13(2,3)4/h6,9H,5,7H2,1-4H3
InChIKeyWUMZEBBPIHLYPO-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.40
Rot. Bonds2

About 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one

1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one (PubChem CID 104512397) has the molecular formula C13H18BrNO3S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one
PubChem CID104512397
Molecular FormulaC13H18BrNO3S2
Molecular Weight380.33 g/mol
Exact Mass378.99
IUPAC Name1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one
SMILESCc1sc(Br)cc1S(=O)(=O)N1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C13H18BrNO3S2/c1-8-10(6-11(14)19-8)20(17,18)15-7-9(5-12(15)16)13(2,3)4/h6,9H,5,7H2,1-4H3
InChIKeyWUMZEBBPIHLYPO-UHFFFAOYSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one (CID 104512397) is 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one is Cc1sc(Br)cc1S(=O)(=O)N1CC(C(C)(C)C)CC1=O.
What is the InChIKey of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one?
The InChIKey is WUMZEBBPIHLYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S2/c1-8-10(6-11(14)19-8)20(17,18)15-7-9(5-12(15)16)13(2,3)4/h6,9H,5,7H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one?
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one has a molecular weight of 380.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104512397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).