(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid

C12H12BrFN2O5S — CID 125147601

IUPAC(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESNS(=O)(=O)c1cc(F)cc(C(=O)N2CC[C@@H](C(=O)O)C2)c1Br
InChIInChI=1S/C12H12BrFN2O5S/c13-10-8(3-7(14)4-9(10)22(15,20)21)11(17)16-2-1-6(5-16)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H2,15,20,21)/t6-/m1/s1
InChIKeyBWUQQLLZLPQJNU-ZCFIWIBFSA-N
MW395.21 g/mol
LogP0.78
Rot. Bonds3

About (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid

(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 125147601) has the molecular formula C12H12BrFN2O5S and a molecular weight of 395.21 g/mol. Its IUPAC name is (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID125147601
Molecular FormulaC12H12BrFN2O5S
Molecular Weight395.21 g/mol
Exact Mass393.96
IUPAC Name(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESNS(=O)(=O)c1cc(F)cc(C(=O)N2CC[C@@H](C(=O)O)C2)c1Br
InChIInChI=1S/C12H12BrFN2O5S/c13-10-8(3-7(14)4-9(10)22(15,20)21)11(17)16-2-1-6(5-16)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H2,15,20,21)/t6-/m1/s1
InChIKeyBWUQQLLZLPQJNU-ZCFIWIBFSA-N
XLogP0.78
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 63929752
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
2-bromo-5-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367099
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367201
2-bromo-5-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366904
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
2-bromo-N-cyclopropyl-5-fluoro-N-methyl-3-sulfamoylbenzamide
CID 63930591
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid (CID 125147601) is (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid is NS(=O)(=O)c1cc(F)cc(C(=O)N2CC[C@@H](C(=O)O)C2)c1Br.
What is the InChIKey of (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BWUQQLLZLPQJNU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12BrFN2O5S/c13-10-8(3-7(14)4-9(10)22(15,20)21)11(17)16-2-1-6(5-16)12(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H2,15,20,21)/t6-/m1/s1.
What are the key properties of (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 395.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125147601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).