N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide

C11H10ClF2NO3S — CID 113290281

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)c1cccc(F)c1F
InChIInChI=1S/C11H10ClF2NO3S/c12-7-4-19(17,18)5-9(7)15-11(16)6-2-1-3-8(13)10(6)14/h1-3,7,9H,4-5H2,(H,15,16)
InChIKeyLOTIZIJUMYIINR-UHFFFAOYSA-N
MW309.72 g/mol
LogP1.10
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide (PubChem CID 113290281) has the molecular formula C11H10ClF2NO3S and a molecular weight of 309.72 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
PubChem CID113290281
Molecular FormulaC11H10ClF2NO3S
Molecular Weight309.72 g/mol
Exact Mass309.00
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)c1cccc(F)c1F
InChIInChI=1S/C11H10ClF2NO3S/c12-7-4-19(17,18)5-9(7)15-11(16)6-2-1-3-8(13)10(6)14/h1-3,7,9H,4-5H2,(H,15,16)
InChIKeyLOTIZIJUMYIINR-UHFFFAOYSA-N
XLogP1.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]benzamide
CID 7300612
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 113290240
2,3-difluoro-N-(2-methylcyclopropyl)benzamide
CID 62661294
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide
CID 115338894
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide
CID 4187615
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 78910699
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
CID 43853153
N-(4-chloro-1,1-dioxothiolan-3-yl)-5-fluoropyridine-3-carboxamide
CID 113452887
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
CID 113290267
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide (CID 113290281) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide is O=C(NC1CS(=O)(=O)CC1Cl)c1cccc(F)c1F.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide?
The InChIKey is LOTIZIJUMYIINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO3S/c12-7-4-19(17,18)5-9(7)15-11(16)6-2-1-3-8(13)10(6)14/h1-3,7,9H,4-5H2,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide has a molecular weight of 309.72 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide is sourced from PubChem (CID 113290281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).