(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H12BrNO4S — CID 770856

IUPAC(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)/t10-/m0/s1
InChIKeyORZCOQODYMJAIP-JTQLQIEISA-N
MW334.19 g/mol
LogP1.69
Rot. Bonds3

About (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 770856) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID770856
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)/t10-/m0/s1
InChIKeyORZCOQODYMJAIP-JTQLQIEISA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 615038
1-[(4-Bromophenyl)sulfonyl]proline
CID 2765073
(2S)-1-(Benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 720844
1-(Phenylsulfonyl)proline
CID 2837293
3-[(4-Bromophenyl)sulfonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3466064
1-(4-Diethylsulfamoyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid
CID 3215957
methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 44602059
N-[(4-bromophenyl)sulfonyl]-N-cyclohexylglycine
CID 1233801
2-[(4-Bromophenyl)sulfonylamino]pentanoic acid
CID 2908542
(2S)-1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 686685
(2R)-1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 720848
1-((4-Bromophenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2770158

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 770856) is (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is ORZCOQODYMJAIP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12BrNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 334.19 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 770856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).