2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate

C15H17N3O5S — CID 28623995

IUPAC2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)C[NH+](C)CC(=O)[O-]
InChIInChI=1S/C15H17N3O5S/c1-10-3-4-11(12-5-6-14(19)17-16-12)7-13(10)24(22,23)9-18(2)8-15(20)21/h3-7H,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPMJYTYNMHNIBMH-UHFFFAOYSA-N
MW351.38 g/mol
LogP-2.26
Rot. Bonds6

About 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate

2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate (PubChem CID 28623995) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate
PubChem CID28623995
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)C[NH+](C)CC(=O)[O-]
InChIInChI=1S/C15H17N3O5S/c1-10-3-4-11(12-5-6-14(19)17-16-12)7-13(10)24(22,23)9-18(2)8-15(20)21/h3-7H,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPMJYTYNMHNIBMH-UHFFFAOYSA-N
XLogP-2.26
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate?
The IUPAC name of 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate (CID 28623995) is 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate?
The canonical SMILES for 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate is Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)C[NH+](C)CC(=O)[O-].
What is the InChIKey of 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate?
The InChIKey is PMJYTYNMHNIBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-10-3-4-11(12-5-6-14(19)17-16-12)7-13(10)24(22,23)9-18(2)8-15(20)21/h3-7H,8-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate?
2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate has a molecular weight of 351.38 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylmethyl]azaniumyl]acetate is sourced from PubChem (CID 28623995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).