2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C15H14BrIN4O6S — CID 71545515

IUPAC2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOc1cc(Br)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCI)n1
InChIInChI=1S/C15H14BrIN4O6S/c1-26-12-8-11(16)18-14(19-12)20-15(23)21-28(24,25)10-5-3-2-4-9(10)13(22)27-7-6-17/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23)
InChIKeyTXGPZLFMXSEOQW-UHFFFAOYSA-N
MW585.17 g/mol
LogP2.35
Rot. Bonds7

About 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71545515) has the molecular formula C15H14BrIN4O6S and a molecular weight of 585.17 g/mol. Its IUPAC name is 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Name2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71545515
Molecular FormulaC15H14BrIN4O6S
Molecular Weight585.17 g/mol
Exact Mass583.89
IUPAC Name2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOc1cc(Br)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCI)n1
InChIInChI=1S/C15H14BrIN4O6S/c1-26-12-8-11(16)18-14(19-12)20-15(23)21-28(24,25)10-5-3-2-4-9(10)13(22)27-7-6-17/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23)
InChIKeyTXGPZLFMXSEOQW-UHFFFAOYSA-N
XLogP2.35
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Chlorimuron-ethyl
CID 56160
Primisulfuron-methyl
CID 101525
Bensulfuron-methyl
CID 54960
Primisulfuron
CID 91774
Chlorimuron
CID 91762
Methyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13824466
Ethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13824473
methyl 2-(N-(4-chloro-6-methoxypyrimidin-2-ylcarbamoyl)sulfamoyl)benzoate
CID 182917
2-Hydroxyethyl 2-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13852485
2-Iodoethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545514
Ethyl 2-[(4-bromo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545516
2-Bromoethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545517

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71545515) is 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COc1cc(Br)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCI)n1.
What is the InChIKey of 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is TXGPZLFMXSEOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIN4O6S/c1-26-12-8-11(16)18-14(19-12)20-15(23)21-28(24,25)10-5-3-2-4-9(10)13(22)27-7-6-17/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23).
What are the key properties of 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 585.17 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71545515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).