1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid

C13H16BrNO4S — CID 63031361

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO4S/c14-11-1-3-12(4-2-11)20(18,19)8-7-15-6-5-10(9-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyKXMWUVMJJFFZFB-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.63
Rot. Bonds5

About 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid

1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031361) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
PubChem CID63031361
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO4S/c14-11-1-3-12(4-2-11)20(18,19)8-7-15-6-5-10(9-15)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyKXMWUVMJJFFZFB-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
CID 9305070
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
(3R)-1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-ol
CID 94156277
1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720539
[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]methanol
CID 60642353
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124779737
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 125445600
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920924
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
1-[2-(4-methylphenyl)sulfonylethyl]piperidine-4-carboxamide
CID 23735152
3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 107324716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid (CID 63031361) is 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KXMWUVMJJFFZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-11-1-3-12(4-2-11)20(18,19)8-7-15-6-5-10(9-15)13(16)17/h1-4,10H,5-9H2,(H,16,17).
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).