1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid

C11H11Br2NO4S — CID 63030797

IUPAC1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C11H11Br2NO4S/c12-8-1-2-9(13)10(5-8)19(17,18)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyQOBZSFXLPLQNKC-UHFFFAOYSA-N
MW413.09 g/mol
LogP2.31
Rot. Bonds3

About 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63030797) has the molecular formula C11H11Br2NO4S and a molecular weight of 413.09 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63030797
Molecular FormulaC11H11Br2NO4S
Molecular Weight413.09 g/mol
Exact Mass410.88
IUPAC Name1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C11H11Br2NO4S/c12-8-1-2-9(13)10(5-8)19(17,18)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyQOBZSFXLPLQNKC-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305536
1-(2-Bromo-4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 55150442
1-(2-Bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031148
1-(2-Bromo-4-fluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149062
1-(2-Bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149083
1-(2-Bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149304
1-(2-Bromo-4,6-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721037
1-(2-Bromo-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721389
2-[1-(2-Bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64617445
2-[1-(2-Bromo-4-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 65945863
1-(2-Bromo-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79370130
1-(2-Bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371873

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63030797) is 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)C1.
What is the InChIKey of 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is QOBZSFXLPLQNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO4S/c12-8-1-2-9(13)10(5-8)19(17,18)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16).
What are the key properties of 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 413.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).