1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one

C12H14BrNO3S — CID 115275100

IUPAC1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c1-12(2)11(15)6-7-14(12)18(16,17)10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3
InChIKeyPHINQMJQDZHSRO-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.19
Rot. Bonds2

About 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one

1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one (PubChem CID 115275100) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one
PubChem CID115275100
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c1-12(2)11(15)6-7-14(12)18(16,17)10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3
InChIKeyPHINQMJQDZHSRO-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one (CID 115275100) is 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one is CC1(C)C(=O)CCN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
The InChIKey is PHINQMJQDZHSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-12(2)11(15)6-7-14(12)18(16,17)10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one has a molecular weight of 332.22 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-2,2-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).