methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate

C18H18BrNO4S — CID 55709184

IUPACmethyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H18BrNO4S/c1-12-9-13(19)3-8-16(12)25-11-17(21)20-14-4-6-15(7-5-14)24-10-18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyYSLNTZIDRCJBSQ-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.04
Rot. Bonds7

About methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate

methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate (PubChem CID 55709184) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate
PubChem CID55709184
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Namemethyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H18BrNO4S/c1-12-9-13(19)3-8-16(12)25-11-17(21)20-14-4-6-15(7-5-14)24-10-18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyYSLNTZIDRCJBSQ-UHFFFAOYSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate 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

2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
2-(4-bromo-2-methylphenyl)sulfanyl-N-(6-methoxy-3-pyridinyl)acetamide
CID 7478563
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27872538
2-(4-bromo-2-methylphenyl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 27873785
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(methylsulfamoyl)phenyl]acetamide
CID 24635386
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-chlorophenyl]acetamide
CID 4844789
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
methyl 2-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 2975656
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 46307980
2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 25343377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate (CID 55709184) is methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)CSc2ccc(Br)cc2C)cc1.
What is the InChIKey of methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate?
The InChIKey is YSLNTZIDRCJBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-12-9-13(19)3-8-16(12)25-11-17(21)20-14-4-6-15(7-5-14)24-10-18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate?
methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate has a molecular weight of 424.32 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate is sourced from PubChem (CID 55709184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).