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

C15H13ClIN4NaO7S — CID 155526522

IUPACsodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+]
InChIInChI=1S/C15H14ClIN4O7S.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
InChIKeyJSBZFABHKJROIO-UHFFFAOYSA-M
MW578.70 g/mol
LogP-0.04
Rot. Bonds8

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

sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide (PubChem CID 155526522) has the molecular formula C15H13ClIN4NaO7S and a molecular weight of 578.70 g/mol. Its IUPAC name is sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
PubChem CID155526522
Molecular FormulaC15H13ClIN4NaO7S
Molecular Weight578.70 g/mol
Exact Mass577.91
IUPAC Namesodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+]
InChIInChI=1S/C15H14ClIN4O7S.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
InChIKeyJSBZFABHKJROIO-UHFFFAOYSA-M
XLogP-0.04
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 5-0.04
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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Frequently Asked Questions

What is the IUPAC name of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide (CID 155526522) is sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide is COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+].
What is the InChIKey of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The InChIKey is JSBZFABHKJROIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClIN4O7S.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-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide has a molecular weight of 578.70 g/mol, XLogP of -0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide is sourced from PubChem (CID 155526522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).