ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C17H18ClN5O7S — CID 71596165

IUPACethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C17H18ClN5O7S/c1-3-30-15(25)11-5-4-10(20-13(24)9-18)8-12(11)31(27,28)23-17(26)22-16-19-7-6-14(21-16)29-2/h4-8H,3,9H2,1-2H3,(H,20,24)(H2,19,21,22,23,26)
InChIKeyGXWHHXRFVPXVTK-UHFFFAOYSA-N
MW471.88 g/mol
LogP1.35
Rot. Bonds8

About ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596165) has the molecular formula C17H18ClN5O7S and a molecular weight of 471.88 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596165
Molecular FormulaC17H18ClN5O7S
Molecular Weight471.88 g/mol
Exact Mass471.06
IUPAC Nameethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C17H18ClN5O7S/c1-3-30-15(25)11-5-4-10(20-13(24)9-18)8-12(11)31(27,28)23-17(26)22-16-19-7-6-14(21-16)29-2/h4-8H,3,9H2,1-2H3,(H,20,24)(H2,19,21,22,23,26)
InChIKeyGXWHHXRFVPXVTK-UHFFFAOYSA-N
XLogP1.35
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxo-ethylidene)hydrazino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596214
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxo-ethylidene)hydrazino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596215
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
Methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596165) is ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is GXWHHXRFVPXVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O7S/c1-3-30-15(25)11-5-4-10(20-13(24)9-18)8-12(11)31(27,28)23-17(26)22-16-19-7-6-14(21-16)29-2/h4-8H,3,9H2,1-2H3,(H,20,24)(H2,19,21,22,23,26).
What are the key properties of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 471.88 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).