sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide

C15H14IN4NaO7S — CID 155512692

IUPACsodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
SMILESCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(I)cc(OC)n1.[Na+]
InChIInChI=1S/C15H15IN4O7S.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
InChIKeyGTHCPFBUAFWMJD-UHFFFAOYSA-M
MW544.26 g/mol
LogP-0.50
Rot. Bonds7

About sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide

sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide (PubChem CID 155512692) has the molecular formula C15H14IN4NaO7S and a molecular weight of 544.26 g/mol. Its IUPAC name is sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide.

Molecular Properties

Compound Namesodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
PubChem CID155512692
Molecular FormulaC15H14IN4NaO7S
Molecular Weight544.26 g/mol
Exact Mass543.95
IUPAC Namesodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
SMILESCCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(I)cc(OC)n1.[Na+]
InChIInChI=1S/C15H15IN4O7S.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
InChIKeyGTHCPFBUAFWMJD-UHFFFAOYSA-M
XLogP-0.50
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The IUPAC name of sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide (CID 155512692) is sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide.
What is the SMILES notation for sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The canonical SMILES for sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide is CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(I)cc(OC)n1.[Na+].
What is the InChIKey of sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The InChIKey is GTHCPFBUAFWMJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15IN4O7S.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 (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide has a molecular weight of 544.26 g/mol, XLogP of -0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide is sourced from PubChem (CID 155512692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).