1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H13BrFNO3S — CID 168714885

IUPAC1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1ccccc1Br
InChIInChI=1S/C12H13BrFNO3S/c13-11-4-2-1-3-9(11)5-6-15-8-10(7-12(15)16)19(14,17)18/h1-4,10H,5-8H2
InChIKeyIUZZMXMZRUDFHZ-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.89
Rot. Bonds4

About 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714885) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714885
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1ccccc1Br
InChIInChI=1S/C12H13BrFNO3S/c13-11-4-2-1-3-9(11)5-6-15-8-10(7-12(15)16)19(14,17)18/h1-4,10H,5-8H2
InChIKeyIUZZMXMZRUDFHZ-UHFFFAOYSA-N
XLogP1.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714969
1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714909
5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899
5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714925
5-oxo-1-(2-quinoxalin-2-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714947
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711540
5-oxo-1-(2-pyrimidin-5-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714934
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714138
1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714868
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714890

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714885) is 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1CCc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is IUZZMXMZRUDFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c13-11-4-2-1-3-9(11)5-6-15-8-10(7-12(15)16)19(14,17)18/h1-4,10H,5-8H2.
What are the key properties of 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 350.21 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).