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

C16H16ClN5O6S — CID 71596462

IUPACmethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C16H16ClN5O6S/c1-9-5-6-18-15(19-9)21-16(25)22-29(26,27)12-7-10(20-13(23)8-17)3-4-11(12)14(24)28-2/h3-7H,8H2,1-2H3,(H,20,23)(H2,18,19,21,22,25)
InChIKeyLIFPGRLSEHFVGK-UHFFFAOYSA-N
MW441.85 g/mol
LogP1.26
Rot. Bonds6

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

methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596462) has the molecular formula C16H16ClN5O6S and a molecular weight of 441.85 g/mol. Its IUPAC name is methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596462
Molecular FormulaC16H16ClN5O6S
Molecular Weight441.85 g/mol
Exact Mass441.05
IUPAC Namemethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C16H16ClN5O6S/c1-9-5-6-18-15(19-9)21-16(25)22-29(26,27)12-7-10(20-13(23)8-17)3-4-11(12)14(24)28-2/h3-7H,8H2,1-2H3,(H,20,23)(H2,18,19,21,22,25)
InChIKeyLIFPGRLSEHFVGK-UHFFFAOYSA-N
XLogP1.26
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 51.26
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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596462) is methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(NC(=O)CCl)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1.
What is the InChIKey of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is LIFPGRLSEHFVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O6S/c1-9-5-6-18-15(19-9)21-16(25)22-29(26,27)12-7-10(20-13(23)8-17)3-4-11(12)14(24)28-2/h3-7H,8H2,1-2H3,(H,20,23)(H2,18,19,21,22,25).
What are the key properties of methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 441.85 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).