N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide

C12H16FNO4S2 — CID 107326575

IUPACN-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO4S2/c1-8-5-10(13)6-9(2)12(8)20(17,18)14-11-3-4-19(15,16)7-11/h5-6,11,14H,3-4,7H2,1-2H3
InChIKeyKMYDMNJKZZBOIT-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.91
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 107326575) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID107326575
Molecular FormulaC12H16FNO4S2
Molecular Weight321.40 g/mol
Exact Mass321.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO4S2/c1-8-5-10(13)6-9(2)12(8)20(17,18)14-11-3-4-19(15,16)7-11/h5-6,11,14H,3-4,7H2,1-2H3
InChIKeyKMYDMNJKZZBOIT-UHFFFAOYSA-N
XLogP0.91
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
CID 45154252
N-cycloheptyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326676
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluorobenzenesulfonamide
CID 63321949
4-fluoro-2,6-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 107326148
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328222
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide
CID 60824231
2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
CID 63924568
4-fluoro-2,6-dimethyl-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 107328379
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43237040
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 107326575) is N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is KMYDMNJKZZBOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-8-5-10(13)6-9(2)12(8)20(17,18)14-11-3-4-19(15,16)7-11/h5-6,11,14H,3-4,7H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 321.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107326575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).