2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C12H12Cl2FNO3S — CID 47114810

IUPAC2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(F)c(Cl)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl2FNO3S/c1-12(2-3-20(18,19)6-12)16-11(17)7-4-10(15)9(14)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyXOYVIBOPQDREIW-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.44
Rot. Bonds2

About 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 47114810) has the molecular formula C12H12Cl2FNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID47114810
Molecular FormulaC12H12Cl2FNO3S
Molecular Weight340.20 g/mol
Exact Mass338.99
IUPAC Name2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(F)c(Cl)cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl2FNO3S/c1-12(2-3-20(18,19)6-12)16-11(17)7-4-10(15)9(14)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyXOYVIBOPQDREIW-UHFFFAOYSA-N
XLogP2.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106
2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 25162170
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 6600261
2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 107358572
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
2-chloro-4,5-difluoro-N-(3-methyloxan-3-yl)benzamide
CID 122159233
2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 106853081

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 47114810) is 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is CC1(NC(=O)c2cc(F)c(Cl)cc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is XOYVIBOPQDREIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO3S/c1-12(2-3-20(18,19)6-12)16-11(17)7-4-10(15)9(14)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 340.20 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 47114810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).