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

C13H16BrNO3S — CID 43806574

IUPACN-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(Br)cc1NC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-2-3-11(14)7-12(9)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)
InChIKeyXLDOBKCEOZLLGV-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.52
Rot. Bonds3

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

N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 43806574) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID43806574
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC NameN-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(Br)cc1NC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-2-3-11(14)7-12(9)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)
InChIKeyXLDOBKCEOZLLGV-UHFFFAOYSA-N
XLogP2.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxy-2,5-dimethylphenyl)acetamide
CID 106834709
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
2-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-2-methylphenyl)acetamide
CID 64795292
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60712565
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
1-(3-bromophenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238322

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (CID 43806574) is N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(Br)cc1NC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is XLDOBKCEOZLLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-2-3-11(14)7-12(9)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 346.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 43806574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).