sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide

C15H14BrN4NaO7S — CID 155510733

IUPACsodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
SMILESCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1.[Na+]
InChIInChI=1S/C15H15BrN4O7S.Na/c1-3-26-13(21)9-6-4-5-7-10(9)27-28(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2;/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22);/q;+1/p-1
InChIKeyQTRDBTIAHQYGFE-UHFFFAOYSA-M
MW497.26 g/mol
LogP-0.34
Rot. Bonds7

About sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide

sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide (PubChem CID 155510733) has the molecular formula C15H14BrN4NaO7S and a molecular weight of 497.26 g/mol. Its IUPAC name is sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide.

Molecular Properties

Compound Namesodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
PubChem CID155510733
Molecular FormulaC15H14BrN4NaO7S
Molecular Weight497.26 g/mol
Exact Mass495.97
IUPAC Namesodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
SMILESCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1.[Na+]
InChIInChI=1S/C15H15BrN4O7S.Na/c1-3-26-13(21)9-6-4-5-7-10(9)27-28(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2;/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22);/q;+1/p-1
InChIKeyQTRDBTIAHQYGFE-UHFFFAOYSA-M
XLogP-0.34
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide?
The IUPAC name of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide (CID 155510733) is sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide.
What is the SMILES notation for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide?
The canonical SMILES for sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide is CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1.[Na+].
What is the InChIKey of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide?
The InChIKey is QTRDBTIAHQYGFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15BrN4O7S.Na/c1-3-26-13(21)9-6-4-5-7-10(9)27-28(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2;/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22);/q;+1/p-1.
What are the key properties of sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide?
sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide has a molecular weight of 497.26 g/mol, XLogP of -0.34, 7 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-ethoxycarbonylphenoxy)sulfonylazanide is sourced from PubChem (CID 155510733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).