1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid

C12H10BrFN2O4S — CID 122068416

IUPAC1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(F)c(S(=O)(=O)N2CCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C12H10BrFN2O4S/c13-9-4-11(10(14)3-8(9)5-15)21(19,20)16-2-1-7(6-16)12(17)18/h3-4,7H,1-2,6H2,(H,17,18)
InChIKeyTUTXMVASBVKTGL-UHFFFAOYSA-N
MW377.19 g/mol
LogP1.56
Rot. Bonds3

About 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068416) has the molecular formula C12H10BrFN2O4S and a molecular weight of 377.19 g/mol. Its IUPAC name is 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068416
Molecular FormulaC12H10BrFN2O4S
Molecular Weight377.19 g/mol
Exact Mass375.95
IUPAC Name1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESN#Cc1cc(F)c(S(=O)(=O)N2CCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C12H10BrFN2O4S/c13-9-4-11(10(14)3-8(9)5-15)21(19,20)16-2-1-7(6-16)12(17)18/h3-4,7H,1-2,6H2,(H,17,18)
InChIKeyTUTXMVASBVKTGL-UHFFFAOYSA-N
XLogP1.56
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-cyanophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122070287
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068535
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
1-(2,4-dibromophenyl)sulfonylpiperidine-3-carboxylic acid
CID 60824521
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 122068416) is 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid is N#Cc1cc(F)c(S(=O)(=O)N2CCC(C(=O)O)C2)cc1Br.
What is the InChIKey of 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is TUTXMVASBVKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O4S/c13-9-4-11(10(14)3-8(9)5-15)21(19,20)16-2-1-7(6-16)12(17)18/h3-4,7H,1-2,6H2,(H,17,18).
What are the key properties of 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 377.19 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-cyano-2-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).