dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate

C11H12BrNO6S — CID 83084846

IUPACdimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)CBr)cc(C(=O)OC)c1
InChIInChI=1S/C11H12BrNO6S/c1-18-10(14)7-3-8(11(15)19-2)5-9(4-7)13-20(16,17)6-12/h3-5,13H,6H2,1-2H3
InChIKeyMGEMGLXXLNYZBB-UHFFFAOYSA-N
MW366.19 g/mol
LogP1.35
Rot. Bonds5

About dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate

dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate (PubChem CID 83084846) has the molecular formula C11H12BrNO6S and a molecular weight of 366.19 g/mol. Its IUPAC name is dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
PubChem CID83084846
Molecular FormulaC11H12BrNO6S
Molecular Weight366.19 g/mol
Exact Mass364.96
IUPAC Namedimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)CBr)cc(C(=O)OC)c1
InChIInChI=1S/C11H12BrNO6S/c1-18-10(14)7-3-8(11(15)19-2)5-9(4-7)13-20(16,17)6-12/h3-5,13H,6H2,1-2H3
InChIKeyMGEMGLXXLNYZBB-UHFFFAOYSA-N
XLogP1.35
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate 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

sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
1-bromo-N-(3,4,5-trimethoxyphenyl)methanesulfonamide
CID 83092973
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
methyl 3-ethynyl-5-(propylsulfonylamino)benzoate
CID 167752440
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
dimethyl 5-(naphthalen-1-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 4685658
methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
CID 83083614

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate (CID 83084846) is dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)CBr)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate?
The InChIKey is MGEMGLXXLNYZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO6S/c1-18-10(14)7-3-8(11(15)19-2)5-9(4-7)13-20(16,17)6-12/h3-5,13H,6H2,1-2H3.
What are the key properties of dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate has a molecular weight of 366.19 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 83084846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).