2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride

C₁₃H₁₆ClN₅O₄S — CID 155059395

About 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride

2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride (PubChem CID 155059395) has the molecular formula C₁₃H₁₆ClN₅O₄S and a molecular weight of 373.82 g/mol. Its IUPAC name is 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride.

Molecular Properties

• Compound Name: 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
• PubChem CID: 155059395
• Molecular Formula: C₁₃H₁₆ClN₅O₄S
• Molecular Weight: 373.82 g/mol
• Exact Mass: 373.06
• IUPAC Name: 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
• SMILES: CN(CC[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)CC(=O)O.[Cl-]
• InChI: InChI=1S/C13H15N5O4S.ClH/c1-17(23(21,22)10-12(19)20)7-8-18-6-3-11(9-16-18)13-14-4-2-5-15-13;/h2-6,9H,7-8,10H2,1H3;1H
• InChIKey: GCXJFGWESOPEQI-UHFFFAOYSA-N
• XLogP: -3.82
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.82
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride?

The IUPAC name of 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride (CID 155059395) is 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride.

What is the SMILES notation for 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride?

The canonical SMILES for 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride is CN(CC[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)CC(=O)O.[Cl-].

What is the InChIKey of 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride?

The InChIKey is GCXJFGWESOPEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S.ClH/c1-17(23(21,22)10-12(19)20)7-8-18-6-3-11(9-16-18)13-14-4-2-5-15-13;/h2-6,9H,7-8,10H2,1H3;1H.

What are the key properties of 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride?

2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride has a molecular weight of 373.82 g/mol, XLogP of -3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride is sourced from PubChem (CID 155059395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155059395 — identifiers, structure, computed properties (public domain)

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