2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H16BrNO3S — CID 51238248

IUPAC2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-15(12-6-7-19(17,18)9-12)13(16)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyQXFKGBOJDGMRGZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.64
Rot. Bonds3

About 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 51238248) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID51238248
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-15(12-6-7-19(17,18)9-12)13(16)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyQXFKGBOJDGMRGZ-UHFFFAOYSA-N
XLogP1.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
tert-butyl N-[4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]phenyl]carbamate
CID 51933378
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110772403
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690829
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylfuran-2-carboxamide
CID 2337336
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7918901

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 51238248) is 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)Cc1ccc(Br)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is QXFKGBOJDGMRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-15(12-6-7-19(17,18)9-12)13(16)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 346.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 51238248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).