2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide

C11H12BrF2NO4S2 — CID 63924568

IUPAC2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
SMILESO=S1(=O)CCCC(NS(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C11H12BrF2NO4S2/c12-9-4-7(13)5-10(14)11(9)21(18,19)15-8-2-1-3-20(16,17)6-8/h4-5,8,15H,1-3,6H2
InChIKeyAWPMMHADCJUXCJ-UHFFFAOYSA-N
MW404.25 g/mol
LogP1.58
Rot. Bonds3

About 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide

2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide (PubChem CID 63924568) has the molecular formula C11H12BrF2NO4S2 and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
PubChem CID63924568
Molecular FormulaC11H12BrF2NO4S2
Molecular Weight404.25 g/mol
Exact Mass402.94
IUPAC Name2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
SMILESO=S1(=O)CCCC(NS(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C11H12BrF2NO4S2/c12-9-4-7(13)5-10(14)11(9)21(18,19)15-8-2-1-3-20(16,17)6-8/h4-5,8,15H,1-3,6H2
InChIKeyAWPMMHADCJUXCJ-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-4-yl)-4,6-difluorobenzenesulfonamide
CID 60824231
2-bromo-4,6-difluoro-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79117967
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326575
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
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
5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
CID 63923877
N-(2-bromo-4,6-difluorophenyl)-1,1-dioxothiolan-3-amine
CID 43347704
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide (CID 63924568) is 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide is O=S1(=O)CCCC(NS(=O)(=O)c2c(F)cc(F)cc2Br)C1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide?
The InChIKey is AWPMMHADCJUXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO4S2/c12-9-4-7(13)5-10(14)11(9)21(18,19)15-8-2-1-3-20(16,17)6-8/h4-5,8,15H,1-3,6H2.
What are the key properties of 2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide?
2-bromo-N-(1,1-dioxothian-3-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-3-yl)-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 63924568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).