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

C13H16BrNO3S — CID 113098206

IUPAC2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-15(12-5-6-19(17,18)9-12)13(16)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyIIUPGIWBKXORBH-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.64
Rot. Bonds3

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

2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 113098206) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID113098206
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-15(12-5-6-19(17,18)9-12)13(16)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyIIUPGIWBKXORBH-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-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
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
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110772403
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
CID 41096612
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690829
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 113098206) is 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is IIUPGIWBKXORBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-15(12-5-6-19(17,18)9-12)13(16)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(3-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-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 113098206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).