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

C16H16ClN5O7S — CID 71596057

IUPACmethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C16H16ClN5O7S/c1-28-13-5-6-18-15(20-13)21-16(25)22-30(26,27)11-7-9(19-12(23)8-17)3-4-10(11)14(24)29-2/h3-7H,8H2,1-2H3,(H,19,23)(H2,18,20,21,22,25)
InChIKeyYLFPWFZVZUTRAU-UHFFFAOYSA-N
MW457.85 g/mol
LogP0.96
Rot. Bonds7

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

methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596057) has the molecular formula C16H16ClN5O7S and a molecular weight of 457.85 g/mol. Its IUPAC name is methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596057
Molecular FormulaC16H16ClN5O7S
Molecular Weight457.85 g/mol
Exact Mass457.05
IUPAC Namemethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1
InChIInChI=1S/C16H16ClN5O7S/c1-28-13-5-6-18-15(20-13)21-16(25)22-30(26,27)11-7-9(19-12(23)8-17)3-4-10(11)14(24)29-2/h3-7H,8H2,1-2H3,(H,19,23)(H2,18,20,21,22,25)
InChIKeyYLFPWFZVZUTRAU-UHFFFAOYSA-N
XLogP0.96
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 50.96
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 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596057) is methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(OC)n1.
What is the InChIKey of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is YLFPWFZVZUTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O7S/c1-28-13-5-6-18-15(20-13)21-16(25)22-30(26,27)11-7-9(19-12(23)8-17)3-4-10(11)14(24)29-2/h3-7H,8H2,1-2H3,(H,19,23)(H2,18,20,21,22,25).
What are the key properties of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 457.85 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).