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

C14H13BrIN4NaO6S — CID 155532883

IUPACsodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
SMILESCOc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+]
InChIInChI=1S/C14H14BrIN4O6S.Na/c1-24-12-8-11(15)17-13(18-12)19-14(21)20-27(22,23)26-10-5-3-2-4-9(10)25-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyMSCOOGLAULXQEM-UHFFFAOYSA-M
MW595.15 g/mol
LogP0.29
Rot. Bonds8

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

sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide (PubChem CID 155532883) has the molecular formula C14H13BrIN4NaO6S and a molecular weight of 595.15 g/mol. Its IUPAC name is sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
PubChem CID155532883
Molecular FormulaC14H13BrIN4NaO6S
Molecular Weight595.15 g/mol
Exact Mass593.87
IUPAC Namesodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
SMILESCOc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+]
InChIInChI=1S/C14H14BrIN4O6S.Na/c1-24-12-8-11(15)17-13(18-12)19-14(21)20-27(22,23)26-10-5-3-2-4-9(10)25-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyMSCOOGLAULXQEM-UHFFFAOYSA-M
XLogP0.29
TPSA130.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.15
LogP ≤ 50.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide (CID 155532883) is sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide is COc1cc(Br)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+].
What is the InChIKey of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The InChIKey is MSCOOGLAULXQEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14BrIN4O6S.Na/c1-24-12-8-11(15)17-13(18-12)19-14(21)20-27(22,23)26-10-5-3-2-4-9(10)25-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide has a molecular weight of 595.15 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide is sourced from PubChem (CID 155532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).