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

C17H18ClN5O6S — CID 71595899

IUPACethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C17H18ClN5O6S/c1-3-29-15(25)12-5-4-11(21-14(24)9-18)8-13(12)30(27,28)23-17(26)22-16-19-7-6-10(2)20-16/h4-8H,3,9H2,1-2H3,(H,21,24)(H2,19,20,22,23,26)
InChIKeyJSFFAGIJBOHVCR-UHFFFAOYSA-N
MW455.88 g/mol
LogP1.65
Rot. Bonds7

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

ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71595899) has the molecular formula C17H18ClN5O6S and a molecular weight of 455.88 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71595899
Molecular FormulaC17H18ClN5O6S
Molecular Weight455.88 g/mol
Exact Mass455.07
IUPAC Nameethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C17H18ClN5O6S/c1-3-29-15(25)12-5-4-11(21-14(24)9-18)8-13(12)30(27,28)23-17(26)22-16-19-7-6-10(2)20-16/h4-8H,3,9H2,1-2H3,(H,21,24)(H2,19,20,22,23,26)
InChIKeyJSFFAGIJBOHVCR-UHFFFAOYSA-N
XLogP1.65
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71595899) is ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is JSFFAGIJBOHVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O6S/c1-3-29-15(25)12-5-4-11(21-14(24)9-18)8-13(12)30(27,28)23-17(26)22-16-19-7-6-10(2)20-16/h4-8H,3,9H2,1-2H3,(H,21,24)(H2,19,20,22,23,26).
What are the key properties of ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 455.88 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71595899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).