N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide

C13H16FNO3S — CID 62509384

IUPACN-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H16FNO3S/c1-9-2-3-12(14)11(8-9)13(16)15-10-4-6-19(17,18)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyOIWFTGAJVDDIDX-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.44
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide

N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide (PubChem CID 62509384) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
PubChem CID62509384
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H16FNO3S/c1-9-2-3-12(14)11(8-9)13(16)15-10-4-6-19(17,18)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyOIWFTGAJVDDIDX-UHFFFAOYSA-N
XLogP1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide 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

2-fluoro-5-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 62515661
N-(4-chlorocyclohexyl)-2-fluoro-5-methylbenzamide
CID 113271582
2-fluoro-N-(4-hydroxycyclohexyl)-5-methylbenzamide
CID 62508927
N-(4-aminocyclohexyl)-2-fluoro-5-methylbenzamide;hydrochloride
CID 119476329
2-fluoro-5-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119387686
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-methylbenzamide;hydrochloride
CID 119456958
N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
CID 63212616
2-fluoro-5-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451435
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 91761634
2-fluoro-5-methyl-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 103966079
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide (CID 62509384) is N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide?
The InChIKey is OIWFTGAJVDDIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-2-3-12(14)11(8-9)13(16)15-10-4-6-19(17,18)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide?
N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide has a molecular weight of 285.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 62509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).