1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

C13H16BrNO4S — CID 83075489

IUPAC1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO4S/c1-2-13(12(16)17)8-3-9-15(13)20(18,19)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyBHSYQUZOUHVALM-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83075489) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83075489
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO4S/c1-2-13(12(16)17)8-3-9-15(13)20(18,19)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyBHSYQUZOUHVALM-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83076142
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
2-ethyl-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 83076062
1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075193
1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977459
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (CID 83075489) is 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is BHSYQUZOUHVALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-2-13(12(16)17)8-3-9-15(13)20(18,19)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).