methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C16H15Cl2N5O7S — CID 71596314

IUPACmethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C16H15Cl2N5O7S/c1-29-11-5-6-19-15(21-11)22-16(26)23-31(27,28)10-7-8(20-13(24)12(17)18)3-4-9(10)14(25)30-2/h3-7,12H,1-2H3,(H,20,24)(H2,19,21,22,23,26)
InChIKeyZLHUSQBHVSAHBR-UHFFFAOYSA-N
MW492.30 g/mol
LogP1.52
Rot. Bonds7

About methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596314) has the molecular formula C16H15Cl2N5O7S and a molecular weight of 492.30 g/mol. Its IUPAC name is methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596314
Molecular FormulaC16H15Cl2N5O7S
Molecular Weight492.30 g/mol
Exact Mass491.01
IUPAC Namemethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C16H15Cl2N5O7S/c1-29-11-5-6-19-15(21-11)22-16(26)23-31(27,28)10-7-8(20-13(24)12(17)18)3-4-9(10)14(25)30-2/h3-7,12H,1-2H3,(H,20,24)(H2,19,21,22,23,26)
InChIKeyZLHUSQBHVSAHBR-UHFFFAOYSA-N
XLogP1.52
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate 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 methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596314) is methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1.
What is the InChIKey of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is ZLHUSQBHVSAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O7S/c1-29-11-5-6-19-15(21-11)22-16(26)23-31(27,28)10-7-8(20-13(24)12(17)18)3-4-9(10)14(25)30-2/h3-7,12H,1-2H3,(H,20,24)(H2,19,21,22,23,26).
What are the key properties of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 492.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).