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

C17H17Cl2N5O6S — CID 71595948

IUPACethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C17H17Cl2N5O6S/c1-3-30-15(26)11-5-4-10(22-14(25)13(18)19)8-12(11)31(28,29)24-17(27)23-16-20-7-6-9(2)21-16/h4-8,13H,3H2,1-2H3,(H,22,25)(H2,20,21,23,24,27)
InChIKeyITQGNPMTPAVYEO-UHFFFAOYSA-N
MW490.33 g/mol
LogP2.21
Rot. Bonds7

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

ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71595948) has the molecular formula C17H17Cl2N5O6S and a molecular weight of 490.33 g/mol. Its IUPAC name is ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71595948
Molecular FormulaC17H17Cl2N5O6S
Molecular Weight490.33 g/mol
Exact Mass489.03
IUPAC Nameethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C17H17Cl2N5O6S/c1-3-30-15(26)11-5-4-10(22-14(25)13(18)19)8-12(11)31(28,29)24-17(27)23-16-20-7-6-9(2)21-16/h4-8,13H,3H2,1-2H3,(H,22,25)(H2,20,21,23,24,27)
InChIKeyITQGNPMTPAVYEO-UHFFFAOYSA-N
XLogP2.21
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 52.21
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
Methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596027
O4-ethyl O1-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
CID 71596028
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 ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71595948) is ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1.
What is the InChIKey of ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is ITQGNPMTPAVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O6S/c1-3-30-15(26)11-5-4-10(22-14(25)13(18)19)8-12(11)31(28,29)24-17(27)23-16-20-7-6-9(2)21-16/h4-8,13H,3H2,1-2H3,(H,22,25)(H2,20,21,23,24,27).
What are the key properties of ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 490.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71595948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).