sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide

C15H13BrIN4NaO7S — CID 155526313

IUPACsodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+]
InChIInChI=1S/C15H14BrIN4O7S.Na/c1-26-12-8-11(16)18-14(19-12)20-15(23)21-29(24,25)28-10-5-3-2-4-9(10)13(22)27-7-6-17;/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyQFSJNIBMUKLAEZ-UHFFFAOYSA-M
MW623.15 g/mol
LogP0.07
Rot. Bonds8

About sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide

sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide (PubChem CID 155526313) has the molecular formula C15H13BrIN4NaO7S and a molecular weight of 623.15 g/mol. Its IUPAC name is sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
PubChem CID155526313
Molecular FormulaC15H13BrIN4NaO7S
Molecular Weight623.15 g/mol
Exact Mass621.86
IUPAC Namesodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+]
InChIInChI=1S/C15H14BrIN4O7S.Na/c1-26-12-8-11(16)18-14(19-12)20-15(23)21-29(24,25)28-10-5-3-2-4-9(10)13(22)27-7-6-17;/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyQFSJNIBMUKLAEZ-UHFFFAOYSA-M
XLogP0.07
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.15
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-Iodoethyl 2-[(4-bromo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545515
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
Methyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545677
2-Bromoethyl 2-[(4-bromo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545678
Sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155510733
Sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155512692
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-methoxycarbonylphenoxy)sulfonylazanide
CID 155516378
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
CID 155517707
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155519314
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
CID 155520517
Sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155524216

Frequently Asked Questions

What is the IUPAC name of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide (CID 155526313) is sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide is COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+].
What is the InChIKey of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The InChIKey is QFSJNIBMUKLAEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14BrIN4O7S.Na/c1-26-12-8-11(16)18-14(19-12)20-15(23)21-29(24,25)28-10-5-3-2-4-9(10)13(22)27-7-6-17;/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23);/q;+1/p-1.
What are the key properties of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide has a molecular weight of 623.15 g/mol, XLogP of 0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide is sourced from PubChem (CID 155526313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).