5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide

C13H16BrNO3S — CID 65309683

IUPAC5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-4-5-10(14)7-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyCYIYSZWZPQJWCI-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.06
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide

5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide (PubChem CID 65309683) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
PubChem CID65309683
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-4-5-10(14)7-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyCYIYSZWZPQJWCI-UHFFFAOYSA-N
XLogP2.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
N-(azepan-3-yl)-5-bromo-2-methylbenzamide
CID 65311485
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide (CID 65309683) is 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
The InChIKey is CYIYSZWZPQJWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-4-5-10(14)7-12(9)13(16)15-11-3-2-6-19(17,18)8-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide?
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide has a molecular weight of 346.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide is sourced from PubChem (CID 65309683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).