1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

C13H16BrNO6S — CID 122068535

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(S(=O)(=O)N2CCC(C(=O)O)C2)c(OC)cc1Br
InChIInChI=1S/C13H16BrNO6S/c1-20-10-6-12(11(21-2)5-9(10)14)22(18,19)15-4-3-8(7-15)13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLZMNYKKTTJEIJJ-UHFFFAOYSA-N
MW394.24 g/mol
LogP1.56
Rot. Bonds5

About 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068535) has the molecular formula C13H16BrNO6S and a molecular weight of 394.24 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068535
Molecular FormulaC13H16BrNO6S
Molecular Weight394.24 g/mol
Exact Mass392.99
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(S(=O)(=O)N2CCC(C(=O)O)C2)c(OC)cc1Br
InChIInChI=1S/C13H16BrNO6S/c1-20-10-6-12(11(21-2)5-9(10)14)22(18,19)15-4-3-8(7-15)13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLZMNYKKTTJEIJJ-UHFFFAOYSA-N
XLogP1.56
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068447
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 107212054
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959404
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 122068535) is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is COc1cc(S(=O)(=O)N2CCC(C(=O)O)C2)c(OC)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is LZMNYKKTTJEIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO6S/c1-20-10-6-12(11(21-2)5-9(10)14)22(18,19)15-4-3-8(7-15)13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 394.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).