2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide

C13H18BrNO2S — CID 114217626

IUPAC2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
SMILESCOc1ccc(Br)c(C(=O)N(C)CCCSC)c1
InChIInChI=1S/C13H18BrNO2S/c1-15(7-4-8-18-3)13(16)11-9-10(17-2)5-6-12(11)14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVXZFMMMBHIJFDV-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.28
Rot. Bonds6

About 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide

2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 114217626) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
PubChem CID114217626
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide
SMILESCOc1ccc(Br)c(C(=O)N(C)CCCSC)c1
InChIInChI=1S/C13H18BrNO2S/c1-15(7-4-8-18-3)13(16)11-9-10(17-2)5-6-12(11)14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVXZFMMMBHIJFDV-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-ethoxyethyl)-5-methoxy-N-methylbenzamide
CID 81056379
2-fluoro-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 103747382
2-bromo-N-[2-(ethylamino)-2-oxoethyl]-5-methoxy-N-methylbenzamide
CID 61026430
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxy-N-methylbenzamide
CID 39952387
N-[3-(dimethylamino)propyl]-2-hydroxy-5-methoxy-N-methylbenzamide
CID 63699177
2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
CID 80992265
2-bromo-5-methoxy-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 60745117
2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide
CID 113469141
2-bromo-5-methoxy-N-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 79715879
2-bromo-N-cyclopropyl-5-methoxy-N-methylbenzamide
CID 55026519
2-bromo-N-(2-bromoethyl)-5-methoxy-N-propan-2-ylbenzamide
CID 80666522
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide (CID 114217626) is 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide is COc1ccc(Br)c(C(=O)N(C)CCCSC)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is VXZFMMMBHIJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15(7-4-8-18-3)13(16)11-9-10(17-2)5-6-12(11)14/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide?
2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 332.26 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-methyl-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 114217626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).