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

C13H16ClN5O4S — CID 155059395

IUPAC2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
SMILESCN(CC[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)CC(=O)O.[Cl-]
InChIInChI=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
InChIKeyGCXJFGWESOPEQI-UHFFFAOYSA-N
MW373.82 g/mol
LogP-3.82
Rot. Bonds7

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 Name2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
PubChem CID155059395
Molecular FormulaC13H16ClN5O4S
Molecular Weight373.82 g/mol
Exact Mass373.06
IUPAC Name2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
SMILESCN(CC[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)CC(=O)O.[Cl-]
InChIInChI=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
InChIKeyGCXJFGWESOPEQI-UHFFFAOYSA-N
XLogP-3.82
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 5-3.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).