sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide

C13H14N3NaO4S — CID 23691021

IUPACsodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESCOCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1.[Na+]
InChIInChI=1S/C13H14N3O4S.Na/c1-19-8-9-20-11-4-2-5-12(10-11)21(17,18)16-13-14-6-3-7-15-13;/h2-7,10H,8-9H2,1H3;/q-1;+1
InChIKeyHCLFWAHLVGHDOL-UHFFFAOYSA-N
MW331.33 g/mol
LogP-1.10
Rot. Bonds7

About sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide

sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide (PubChem CID 23691021) has the molecular formula C13H14N3NaO4S and a molecular weight of 331.33 g/mol. Its IUPAC name is sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide.

Molecular Properties

Compound Namesodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide
PubChem CID23691021
Molecular FormulaC13H14N3NaO4S
Molecular Weight331.33 g/mol
Exact Mass331.06
IUPAC Namesodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESCOCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1.[Na+]
InChIInChI=1S/C13H14N3O4S.Na/c1-19-8-9-20-11-4-2-5-12(10-11)21(17,18)16-13-14-6-3-7-15-13;/h2-7,10H,8-9H2,1H3;/q-1;+1
InChIKeyHCLFWAHLVGHDOL-UHFFFAOYSA-N
XLogP-1.10
TPSA92.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide 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 [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide?
The IUPAC name of sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide (CID 23691021) is sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide.
What is the SMILES notation for sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide?
The canonical SMILES for sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide is COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1.[Na+].
What is the InChIKey of sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide?
The InChIKey is HCLFWAHLVGHDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O4S.Na/c1-19-8-9-20-11-4-2-5-12(10-11)21(17,18)16-13-14-6-3-7-15-13;/h2-7,10H,8-9H2,1H3;/q-1;+1.
What are the key properties of sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide?
sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide has a molecular weight of 331.33 g/mol, XLogP of -1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-(2-methoxyethoxy)phenyl]sulfonyl-pyrimidin-2-ylazanide is sourced from PubChem (CID 23691021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).