3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one

C16H18BrN3O3S — CID 95706261

IUPAC3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one
SMILESC[C@H]1CCCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2Br)C1
InChIInChI=1S/C16H18BrN3O3S/c1-11-3-2-8-20(10-11)24(22,23)15-9-12(4-5-13(15)17)14-6-7-16(21)19-18-14/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyGENGDEHBYDBFFI-NSHDSACASA-N
MW412.31 g/mol
LogP2.62
Rot. Bonds3

About 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one

3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one (PubChem CID 95706261) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one
PubChem CID95706261
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one
SMILESC[C@H]1CCCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2Br)C1
InChIInChI=1S/C16H18BrN3O3S/c1-11-3-2-8-20(10-11)24(22,23)15-9-12(4-5-13(15)17)14-6-7-16(21)19-18-14/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyGENGDEHBYDBFFI-NSHDSACASA-N
XLogP2.62
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one (CID 95706261) is 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one is C[C@H]1CCCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2Br)C1.
What is the InChIKey of 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one?
The InChIKey is GENGDEHBYDBFFI-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-11-3-2-8-20(10-11)24(22,23)15-9-12(4-5-13(15)17)14-6-7-16(21)19-18-14/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one?
3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one has a molecular weight of 412.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 95706261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).