5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide

C13H16BrNO3S — CID 65307183

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
SMILESCc1ccc(Br)cc1C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-3-4-10(14)7-12(9)13(16)15(2)11-5-6-19(17,18)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyTVLYIQYEKLSMRI-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.02
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide

5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide (PubChem CID 65307183) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
PubChem CID65307183
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
SMILESCc1ccc(Br)cc1C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-3-4-10(14)7-12(9)13(16)15(2)11-5-6-19(17,18)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyTVLYIQYEKLSMRI-UHFFFAOYSA-N
XLogP2.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylfuran-3-carboxamide
CID 43053942
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-methylbenzamide
CID 75868233
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
CID 103295992

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide (CID 65307183) is 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide is Cc1ccc(Br)cc1C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide?
The InChIKey is TVLYIQYEKLSMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-3-4-10(14)7-12(9)13(16)15(2)11-5-6-19(17,18)8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide?
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide has a molecular weight of 346.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide is sourced from PubChem (CID 65307183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).