3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one

C11H9BrClN3O4S — CID 153116605

IUPAC3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one
SMILESCOc1ncc(S(=O)(=O)Cc2n[nH]c(Cl)cc2=O)cc1Br
InChIInChI=1S/C11H9BrClN3O4S/c1-20-11-7(12)2-6(4-14-11)21(18,19)5-8-9(17)3-10(13)16-15-8/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVUAFTNYKXVQZJF-UHFFFAOYSA-N
MW394.63 g/mol
LogP1.56
Rot. Bonds4

About 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one

3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one (PubChem CID 153116605) has the molecular formula C11H9BrClN3O4S and a molecular weight of 394.63 g/mol. Its IUPAC name is 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one
PubChem CID153116605
Molecular FormulaC11H9BrClN3O4S
Molecular Weight394.63 g/mol
Exact Mass392.92
IUPAC Name3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one
SMILESCOc1ncc(S(=O)(=O)Cc2n[nH]c(Cl)cc2=O)cc1Br
InChIInChI=1S/C11H9BrClN3O4S/c1-20-11-7(12)2-6(4-14-11)21(18,19)5-8-9(17)3-10(13)16-15-8/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVUAFTNYKXVQZJF-UHFFFAOYSA-N
XLogP1.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one?
The IUPAC name of 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one (CID 153116605) is 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one.
What is the SMILES notation for 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one?
The canonical SMILES for 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one is COc1ncc(S(=O)(=O)Cc2n[nH]c(Cl)cc2=O)cc1Br.
What is the InChIKey of 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one?
The InChIKey is VUAFTNYKXVQZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O4S/c1-20-11-7(12)2-6(4-14-11)21(18,19)5-8-9(17)3-10(13)16-15-8/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one?
3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one has a molecular weight of 394.63 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-methoxy-3-pyridinyl)sulfonylmethyl]-6-chloro-1H-pyridazin-4-one is sourced from PubChem (CID 153116605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).