methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate

C17H19N3O5S — CID 71799416

IUPACmethyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cccnn3)CC2)cc1
InChIInChI=1S/C17H19N3O5S/c1-24-17(21)13-4-6-15(7-5-13)26(22,23)20-11-8-14(9-12-20)25-16-3-2-10-18-19-16/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyIBTALLKIWFKSBS-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate

methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate (PubChem CID 71799416) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate
PubChem CID71799416
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Namemethyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cccnn3)CC2)cc1
InChIInChI=1S/C17H19N3O5S/c1-24-17(21)13-4-6-15(7-5-13)26(22,23)20-11-8-14(9-12-20)25-16-3-2-10-18-19-16/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyIBTALLKIWFKSBS-UHFFFAOYSA-N
XLogP1.50
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
CID 129417585
4-(3-pyridazin-3-yloxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 91627303
methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate
CID 126853881
3-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]oxypyridazine
CID 71799414
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
3-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypyridazine
CID 90559434
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone
CID 121162251
1-[4-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 90639397
N,N-dimethyl-4-(3-pyridazin-3-yloxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 90638303
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 121178868
3-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]oxypyridazine
CID 100624713

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate (CID 71799416) is methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cccnn3)CC2)cc1.
What is the InChIKey of methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate?
The InChIKey is IBTALLKIWFKSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-24-17(21)13-4-6-15(7-5-13)26(22,23)20-11-8-14(9-12-20)25-16-3-2-10-18-19-16/h2-7,10,14H,8-9,11-12H2,1H3.
What are the key properties of methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate?
methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate has a molecular weight of 377.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 71799416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).