2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride

C13H18BrClFN3O3S — CID 119967511

IUPAC2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br.Cl
InChIInChI=1S/C13H17BrFN3O3S.ClH/c1-17(9-13(19)18-6-4-16-5-7-18)22(20,21)12-3-2-10(15)8-11(12)14;/h2-3,8,16H,4-7,9H2,1H3;1H
InChIKeyJUOCHWZMCANUCI-UHFFFAOYSA-N
MW430.73 g/mol
LogP1.06
Rot. Bonds4

About 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride

2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119967511) has the molecular formula C13H18BrClFN3O3S and a molecular weight of 430.73 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119967511
Molecular FormulaC13H18BrClFN3O3S
Molecular Weight430.73 g/mol
Exact Mass428.99
IUPAC Name2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br.Cl
InChIInChI=1S/C13H17BrFN3O3S.ClH/c1-17(9-13(19)18-6-4-16-5-7-18)22(20,21)12-3-2-10(15)8-11(12)14;/h2-3,8,16H,4-7,9H2,1H3;1H
InChIKeyJUOCHWZMCANUCI-UHFFFAOYSA-N
XLogP1.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488
2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707682
5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
2,4,6-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967473
4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967420
2,6-difluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967328
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
2,3-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967368
2-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018551
5-bromo-4-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 80577583
4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 116528243
5-bromo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-sulfonamide;hydrochloride
CID 119967553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride (CID 119967511) is 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride is CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br.Cl.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is JUOCHWZMCANUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O3S.ClH/c1-17(9-13(19)18-6-4-16-5-7-18)22(20,21)12-3-2-10(15)8-11(12)14;/h2-3,8,16H,4-7,9H2,1H3;1H.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119967511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).