2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide

C11H12BrF2NO4S2 — CID 60824231

IUPAC2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2c(F)cc(F)cc2Br)CC1
InChIInChI=1S/C11H12BrF2NO4S2/c12-9-5-7(13)6-10(14)11(9)21(18,19)15-8-1-3-20(16,17)4-2-8/h5-6,8,15H,1-4H2
InChIKeyFMWHEJSPTDZXLZ-UHFFFAOYSA-N
MW404.25 g/mol
LogP1.58
Rot. Bonds3

About 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide

2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide (PubChem CID 60824231) has the molecular formula C11H12BrF2NO4S2 and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide
PubChem CID60824231
Molecular FormulaC11H12BrF2NO4S2
Molecular Weight404.25 g/mol
Exact Mass402.94
IUPAC Name2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2c(F)cc(F)cc2Br)CC1
InChIInChI=1S/C11H12BrF2NO4S2/c12-9-5-7(13)6-10(14)11(9)21(18,19)15-8-1-3-20(16,17)4-2-8/h5-6,8,15H,1-4H2
InChIKeyFMWHEJSPTDZXLZ-UHFFFAOYSA-N
XLogP1.58
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
CID 63924568
2-bromo-4,6-difluoro-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79117967
5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
CID 116529819
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326575
2,4,6-trifluoro-N-piperidin-4-ylbenzenesulfonamide
CID 54881709
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 64817397
2-bromo-4,6-difluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
CID 61217293
N-(2-bromo-4,6-difluorophenyl)-1,1-dioxothiolan-3-amine
CID 43347704
4-bromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744414
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-bromo-4,6-difluorobenzenesulfonamide
CID 66196344
5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide
CID 114625209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide (CID 60824231) is 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide is O=S1(=O)CCC(NS(=O)(=O)c2c(F)cc(F)cc2Br)CC1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide?
The InChIKey is FMWHEJSPTDZXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO4S2/c12-9-5-7(13)6-10(14)11(9)21(18,19)15-8-1-3-20(16,17)4-2-8/h5-6,8,15H,1-4H2.
What are the key properties of 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide?
2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide has a molecular weight of 404.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 60824231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).