4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid

C12H12BrNO5S — CID 115382192

IUPAC4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid
SMILESCN1CCC(S(=O)(=O)c2cc(Br)ccc2C(=O)O)C1=O
InChIInChI=1S/C12H12BrNO5S/c1-14-5-4-9(11(14)15)20(18,19)10-6-7(13)2-3-8(10)12(16)17/h2-3,6,9H,4-5H2,1H3,(H,16,17)
InChIKeyIZBDUKDZMKARQQ-UHFFFAOYSA-N
MW362.20 g/mol
LogP1.15
Rot. Bonds3

About 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid

4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid (PubChem CID 115382192) has the molecular formula C12H12BrNO5S and a molecular weight of 362.20 g/mol. Its IUPAC name is 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid
PubChem CID115382192
Molecular FormulaC12H12BrNO5S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Name4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid
SMILESCN1CCC(S(=O)(=O)c2cc(Br)ccc2C(=O)O)C1=O
InChIInChI=1S/C12H12BrNO5S/c1-14-5-4-9(11(14)15)20(18,19)10-6-7(13)2-3-8(10)12(16)17/h2-3,6,9H,4-5H2,1H3,(H,16,17)
InChIKeyIZBDUKDZMKARQQ-UHFFFAOYSA-N
XLogP1.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115382215
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CID 116521917
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1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
4-bromo-2-chloro-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]benzamide
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(4-bromo-2-hydroxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
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3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
CID 65431660
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CID 81183451

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid (CID 115382192) is 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid is CN1CCC(S(=O)(=O)c2cc(Br)ccc2C(=O)O)C1=O.
What is the InChIKey of 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid?
The InChIKey is IZBDUKDZMKARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5S/c1-14-5-4-9(11(14)15)20(18,19)10-6-7(13)2-3-8(10)12(16)17/h2-3,6,9H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid?
4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid has a molecular weight of 362.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-methyl-2-oxopyrrolidin-3-yl)sulfonylbenzoic acid is sourced from PubChem (CID 115382192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).