2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide

C12H16BrNO3S — CID 115764428

IUPAC2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide
SMILESCOc1ccc(Br)c(C(=O)NCC(C)S(C)=O)c1
InChIInChI=1S/C12H16BrNO3S/c1-8(18(3)16)7-14-12(15)10-6-9(17-2)4-5-11(10)13/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyUBOYZCWSWCAKLT-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.95
Rot. Bonds5

About 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide

2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide (PubChem CID 115764428) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide
PubChem CID115764428
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide
SMILESCOc1ccc(Br)c(C(=O)NCC(C)S(C)=O)c1
InChIInChI=1S/C12H16BrNO3S/c1-8(18(3)16)7-14-12(15)10-6-9(17-2)4-5-11(10)13/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyUBOYZCWSWCAKLT-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-(dimethylamino)propyl]-5-methoxybenzamide
CID 60748647
N-(3-amino-2-methylpropyl)-2-bromo-5-methoxybenzamide
CID 119996618
2-fluoro-4-methoxy-N-(2-methylsulfinylpropyl)benzamide
CID 103846823
2-bromo-5-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46447047
2-bromo-5-methoxy-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 113252964
2-bromo-N-(4-bromo-2-ethylbutyl)-5-methoxybenzamide
CID 113276353
2-bromo-N-(2-chloro-4,4-dimethylpentyl)-5-methoxybenzamide
CID 107157131
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55885642

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide (CID 115764428) is 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide is COc1ccc(Br)c(C(=O)NCC(C)S(C)=O)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide?
The InChIKey is UBOYZCWSWCAKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8(18(3)16)7-14-12(15)10-6-9(17-2)4-5-11(10)13/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide?
2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide has a molecular weight of 334.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-(2-methylsulfinylpropyl)benzamide is sourced from PubChem (CID 115764428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).