2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C17H18BrNO3S — CID 2561557

IUPAC2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H18BrNO3S/c1-21-15-8-3-12(9-16(15)22-2)10-19-17(20)11-23-14-6-4-13(18)5-7-14/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyHPSSMARMMKMUTN-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.87
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 2561557) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID2561557
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H18BrNO3S/c1-21-15-8-3-12(9-16(15)22-2)10-19-17(20)11-23-14-6-4-13(18)5-7-14/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyHPSSMARMMKMUTN-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 2561557) is 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is HPSSMARMMKMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-21-15-8-3-12(9-16(15)22-2)10-19-17(20)11-23-14-6-4-13(18)5-7-14/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 396.31 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2561557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).