2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide

C13H16BrNO2S — CID 104580819

IUPAC2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
SMILESCc1ccc(Br)c(C(=O)NC2CCS(=O)CC2)c1
InChIInChI=1S/C13H16BrNO2S/c1-9-2-3-12(14)11(8-9)13(16)15-10-4-6-18(17)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyLUHIMAHDBTZQQC-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.40
Rot. Bonds2

About 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide

2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide (PubChem CID 104580819) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
PubChem CID104580819
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
SMILESCc1ccc(Br)c(C(=O)NC2CCS(=O)CC2)c1
InChIInChI=1S/C13H16BrNO2S/c1-9-2-3-12(14)11(8-9)13(16)15-10-4-6-18(17)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyLUHIMAHDBTZQQC-UHFFFAOYSA-N
XLogP2.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-methyl-N-piperidin-4-ylbenzamide
CID 81111210
2-hydroxy-4-methyl-N-(1-oxothian-4-yl)benzamide
CID 115944312
2-bromo-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 115886717
2-bromo-N-(1,2-dimethylpiperidin-4-yl)-5-methylbenzamide
CID 81001993
2-bromo-N-(1-ethylpiperidin-4-yl)-5-methylbenzamide
CID 80963448
2,4-dibromo-N-(1-oxothian-4-yl)benzamide
CID 104580877
2-hydroxy-5-methyl-N-[(1S,3R)-1-oxothiolan-3-yl]benzamide
CID 96525480
2-bromo-N-(2,3-dihydro-1H-inden-2-yl)-5-methylbenzamide
CID 104693584
4-bromo-2-fluoro-N-(1-oxothian-4-yl)benzamide
CID 113347766
2-bromo-5-methyl-N-(2-methylcycloheptyl)benzamide
CID 81109910
2-bromo-N-(1-cyclopentylethyl)-5-methylbenzamide
CID 81002782
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide (CID 104580819) is 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide is Cc1ccc(Br)c(C(=O)NC2CCS(=O)CC2)c1.
What is the InChIKey of 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide?
The InChIKey is LUHIMAHDBTZQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-9-2-3-12(14)11(8-9)13(16)15-10-4-6-18(17)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide?
2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide has a molecular weight of 330.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 104580819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).