N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide

C13H16FNO3S — CID 63212616

IUPACN-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C13H16FNO3S/c1-9-8-10(2-3-12(9)14)13(16)15-11-4-6-19(17,18)7-5-11/h2-3,8,11H,4-7H2,1H3,(H,15,16)
InChIKeyUDUQTSFAQXPQBD-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.44
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide

N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide (PubChem CID 63212616) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
PubChem CID63212616
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C13H16FNO3S/c1-9-8-10(2-3-12(9)14)13(16)15-11-4-6-19(17,18)7-5-11/h2-3,8,11H,4-7H2,1H3,(H,15,16)
InChIKeyUDUQTSFAQXPQBD-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

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Related Compounds

N-(1,1-dioxothian-4-yl)-2-fluoro-5-methylbenzamide
CID 62509384
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
4-fluoro-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470275
N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
N-(2-aminocyclopropyl)-4-fluoro-3-methylbenzamide
CID 63214074
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
N-(2-chlorocyclohexyl)-4-fluoro-3-methylbenzamide
CID 114301095
4-fluoro-3-methyl-N-[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]benzamide
CID 136664769
[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
CID 129359426

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide (CID 63212616) is N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NC2CCS(=O)(=O)CC2)ccc1F.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide?
The InChIKey is UDUQTSFAQXPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-8-10(2-3-12(9)14)13(16)15-11-4-6-19(17,18)7-5-11/h2-3,8,11H,4-7H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide?
N-(1,1-dioxothian-4-yl)-4-fluoro-3-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)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 63212616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).