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

C16H14Cl3N5O7S — CID 71595898

IUPACmethyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C16H14Cl3N5O7S/c1-30-11-5-6-20-14(22-11)23-15(27)24-32(28,29)10-7-8(21-13(26)16(17,18)19)3-4-9(10)12(25)31-2/h3-7H,1-2H3,(H,21,26)(H2,20,22,23,24,27)
InChIKeyPSCXQAOQBXCRJS-UHFFFAOYSA-N
MW526.74 g/mol
LogP2.09
Rot. Bonds6

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

methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate (PubChem CID 71595898) has the molecular formula C16H14Cl3N5O7S and a molecular weight of 526.74 g/mol. Its IUPAC name is methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate
PubChem CID71595898
Molecular FormulaC16H14Cl3N5O7S
Molecular Weight526.74 g/mol
Exact Mass524.97
IUPAC Namemethyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C16H14Cl3N5O7S/c1-30-11-5-6-20-14(22-11)23-15(27)24-32(28,29)10-7-8(21-13(26)16(17,18)19)3-4-9(10)12(25)31-2/h3-7H,1-2H3,(H,21,26)(H2,20,22,23,24,27)
InChIKeyPSCXQAOQBXCRJS-UHFFFAOYSA-N
XLogP2.09
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.74
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate (CID 71595898) is methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1.
What is the InChIKey of methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate?
The InChIKey is PSCXQAOQBXCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N5O7S/c1-30-11-5-6-20-14(22-11)23-15(27)24-32(28,29)10-7-8(21-13(26)16(17,18)19)3-4-9(10)12(25)31-2/h3-7H,1-2H3,(H,21,26)(H2,20,22,23,24,27).
What are the key properties of methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate?
methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate has a molecular weight of 526.74 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate is sourced from PubChem (CID 71595898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).