4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

C13H16BrFN2O3S — CID 116528243

IUPAC4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3S/c1-16(9-13(18)17-6-2-3-7-17)21(19,20)12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyBQDYAIHYYZSFSG-UHFFFAOYSA-N
MW379.25 g/mol
LogP1.83
Rot. Bonds4

About 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 116528243) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID116528243
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3S/c1-16(9-13(18)17-6-2-3-7-17)21(19,20)12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyBQDYAIHYYZSFSG-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60627449
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 116528817
5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114386523
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967511
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711
2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707682
2-(aminomethyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61442551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 116528243) is 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is BQDYAIHYYZSFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-16(9-13(18)17-6-2-3-7-17)21(19,20)12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 379.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 116528243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).