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

C12H15ClFNO4S2 — CID 107328222

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C12H15ClFNO4S2/c1-7-3-9(14)4-8(2)12(7)21(18,19)15-11-6-20(16,17)5-10(11)13/h3-4,10-11,15H,5-6H2,1-2H3
InChIKeyJUSXMGMZRGIKGY-UHFFFAOYSA-N
MW355.84 g/mol
LogP1.13
Rot. Bonds3

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

N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 107328222) has the molecular formula C12H15ClFNO4S2 and a molecular weight of 355.84 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID107328222
Molecular FormulaC12H15ClFNO4S2
Molecular Weight355.84 g/mol
Exact Mass355.01
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C12H15ClFNO4S2/c1-7-3-9(14)4-8(2)12(7)21(18,19)15-11-6-20(16,17)5-10(11)13/h3-4,10-11,15H,5-6H2,1-2H3
InChIKeyJUSXMGMZRGIKGY-UHFFFAOYSA-N
XLogP1.13
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorocyclohexyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107329314
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
CID 6978528
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 129393220
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326575
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129393214
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzenesulfonamide
CID 51558961
N-(2,6-dimethylpiperidin-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327615
N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
CID 113290314
N-cycloheptyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326676
4-fluoro-2,6-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 107326148
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 107327667
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 107328222) is N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is JUSXMGMZRGIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S2/c1-7-3-9(14)4-8(2)12(7)21(18,19)15-11-6-20(16,17)5-10(11)13/h3-4,10-11,15H,5-6H2,1-2H3.
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 355.84 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107328222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).