4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide

C13H18BrNO4S — CID 79676470

IUPAC4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H18BrNO4S/c1-13(2,20(4,17)18)8-15-12(16)10-6-5-9(14)7-11(10)19-3/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyYTUHFRZZGIRVKN-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.01
Rot. Bonds5

About 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide

4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide (PubChem CID 79676470) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide
PubChem CID79676470
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H18BrNO4S/c1-13(2,20(4,17)18)8-15-12(16)10-6-5-9(14)7-11(10)19-3/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyYTUHFRZZGIRVKN-UHFFFAOYSA-N
XLogP2.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
4-bromo-2-methoxy-N-(2,2,3-trimethylbutyl)benzamide
CID 114100346
methyl 3-[(4-bromo-2-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoate
CID 122146105
4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide
CID 115369323
4-bromo-2-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 78987486
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
4-bromo-2-methoxy-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906384
4-bromo-2-methoxy-N-(2-methylsulfanylethyl)benzamide
CID 78987502
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
4-bromo-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726237

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide?
The IUPAC name of 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide (CID 79676470) is 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide?
The canonical SMILES for 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide is COc1cc(Br)ccc1C(=O)NCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide?
The InChIKey is YTUHFRZZGIRVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-13(2,20(4,17)18)8-15-12(16)10-6-5-9(14)7-11(10)19-3/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide?
4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide has a molecular weight of 364.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 79676470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).