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

C16H15Cl2N5O6S — CID 71596463

IUPACmethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C16H15Cl2N5O6S/c1-8-5-6-19-15(20-8)22-16(26)23-30(27,28)11-7-9(21-13(24)12(17)18)3-4-10(11)14(25)29-2/h3-7,12H,1-2H3,(H,21,24)(H2,19,20,22,23,26)
InChIKeyZYLBJVTYPGVDMC-UHFFFAOYSA-N
MW476.30 g/mol
LogP1.82
Rot. Bonds6

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

methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596463) has the molecular formula C16H15Cl2N5O6S and a molecular weight of 476.30 g/mol. Its IUPAC name is methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596463
Molecular FormulaC16H15Cl2N5O6S
Molecular Weight476.30 g/mol
Exact Mass475.01
IUPAC Namemethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C16H15Cl2N5O6S/c1-8-5-6-19-15(20-8)22-16(26)23-30(27,28)11-7-9(21-13(24)12(17)18)3-4-10(11)14(25)29-2/h3-7,12H,1-2H3,(H,21,24)(H2,19,20,22,23,26)
InChIKeyZYLBJVTYPGVDMC-UHFFFAOYSA-N
XLogP1.82
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Monosulfuron ester
CID 10545784
Methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate
CID 71595898
Ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71595899
Ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71595948
Methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596027
Methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596057
Isopropyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596058
Ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596165
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxo-ethylidene)hydrazino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596214
Methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596314
Isopropyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596362
Methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596462

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596463) is methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1.
What is the InChIKey of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is ZYLBJVTYPGVDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O6S/c1-8-5-6-19-15(20-8)22-16(26)23-30(27,28)11-7-9(21-13(24)12(17)18)3-4-10(11)14(25)29-2/h3-7,12H,1-2H3,(H,21,24)(H2,19,20,22,23,26).
What are the key properties of methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 476.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).