sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide

C16H16IN4NaO8S — CID 155519314

IUPACsodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+]
InChIInChI=1S/C16H17IN4O8S.Na/c1-26-12-9-13(27-2)19-15(18-12)20-16(23)21-30(24,25)29-11-6-4-3-5-10(11)14(22)28-8-7-17;/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyCNPGNJLAYGKOEI-UHFFFAOYSA-M
MW574.29 g/mol
LogP-0.68
Rot. Bonds9

About sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide

sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide (PubChem CID 155519314) has the molecular formula C16H16IN4NaO8S and a molecular weight of 574.29 g/mol. Its IUPAC name is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
PubChem CID155519314
Molecular FormulaC16H16IN4NaO8S
Molecular Weight574.29 g/mol
Exact Mass573.96
IUPAC Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+]
InChIInChI=1S/C16H17IN4O8S.Na/c1-26-12-9-13(27-2)19-15(18-12)20-16(23)21-30(24,25)29-11-6-4-3-5-10(11)14(22)28-8-7-17;/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyCNPGNJLAYGKOEI-UHFFFAOYSA-M
XLogP-0.68
TPSA157.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide (CID 155519314) is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide is COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCI)n1.[Na+].
What is the InChIKey of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
The InChIKey is CNPGNJLAYGKOEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17IN4O8S.Na/c1-26-12-9-13(27-2)19-15(18-12)20-16(23)21-30(24,25)29-11-6-4-3-5-10(11)14(22)28-8-7-17;/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21,23);/q;+1/p-1.
What are the key properties of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide?
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide has a molecular weight of 574.29 g/mol, XLogP of -0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide is sourced from PubChem (CID 155519314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).