3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide

C12H16BrNO3S — CID 79466574

IUPAC3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
SMILESCc1ccc(C(=O)NCCCS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H16BrNO3S/c1-9-4-5-10(8-11(9)13)12(15)14-6-3-7-18(2,16)17/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyCYDJDMYSEJVULZ-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.92
Rot. Bonds5

About 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide

3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide (PubChem CID 79466574) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
PubChem CID79466574
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
SMILESCc1ccc(C(=O)NCCCS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H16BrNO3S/c1-9-4-5-10(8-11(9)13)12(15)14-6-3-7-18(2,16)17/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyCYDJDMYSEJVULZ-UHFFFAOYSA-N
XLogP1.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-hydroxy-N-(3-methylsulfonylpropyl)benzamide
CID 103830547
4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
CID 80972971
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
4-amino-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54932022
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
4-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 47261727
3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 79465134
3-hydroxy-4-methyl-N-(3-sulfamoylpropyl)benzamide
CID 61132238

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide (CID 79466574) is 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide is Cc1ccc(C(=O)NCCCS(C)(=O)=O)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide?
The InChIKey is CYDJDMYSEJVULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-4-5-10(8-11(9)13)12(15)14-6-3-7-18(2,16)17/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide?
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide has a molecular weight of 334.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 79466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).