2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid

C12H13BrFNO4S — CID 106703051

IUPAC2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO4S/c13-10-2-1-9(6-11(10)14)20(18,19)15-4-3-8(7-15)5-12(16)17/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKeyJLULOOSHJYVIQD-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.07
Rot. Bonds4

About 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid

2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid (PubChem CID 106703051) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
PubChem CID106703051
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO4S/c13-10-2-1-9(6-11(10)14)20(18,19)15-4-3-8(7-15)5-12(16)17/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKeyJLULOOSHJYVIQD-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
1-(4-bromo-3-fluorophenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 107093333
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 82846592
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 107652875
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984110
2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718475
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid (CID 106703051) is 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid?
The InChIKey is JLULOOSHJYVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c13-10-2-1-9(6-11(10)14)20(18,19)15-4-3-8(7-15)5-12(16)17/h1-2,6,8H,3-5,7H2,(H,16,17).
What are the key properties of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid?
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid has a molecular weight of 366.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 106703051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).