4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide

C12H16BrNO2S — CID 78994367

IUPAC4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NCCCSC
InChIInChI=1S/C12H16BrNO2S/c1-16-11-8-9(13)4-5-10(11)12(15)14-6-3-7-17-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyNFHMROSDNCCQNQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.94
Rot. Bonds6

About 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide

4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 78994367) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
PubChem CID78994367
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NCCCSC
InChIInChI=1S/C12H16BrNO2S/c1-16-11-8-9(13)4-5-10(11)12(15)14-6-3-7-17-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyNFHMROSDNCCQNQ-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-methoxy-N-(2-methylsulfanylethyl)benzamide
CID 78987502
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-N-(4-hydroxypentyl)-2-methoxybenzamide
CID 107300567
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-2-methoxybenzamide
CID 83121333
2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
CID 113295972
4-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 22346935
5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
5-bromo-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920100
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide
CID 113268416
4-bromo-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 81464328
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
4-bromo-2-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 78987486

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide (CID 78994367) is 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide is COc1cc(Br)ccc1C(=O)NCCCSC.
What is the InChIKey of 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is NFHMROSDNCCQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-16-11-8-9(13)4-5-10(11)12(15)14-6-3-7-17-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide?
4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 318.24 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 78994367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).