4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile

C16H16N4O3S — CID 100630089

IUPAC4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C16H16N4O3S/c1-12-2-7-16(19-18-12)23-14-8-9-20(11-14)24(21,22)15-5-3-13(10-17)4-6-15/h2-7,14H,8-9,11H2,1H3/t14-/m1/s1
InChIKeyKZOBVMFOBHNOCD-CQSZACIVSA-N
MW344.40 g/mol
LogP1.50
Rot. Bonds4

About 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile

4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 100630089) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID100630089
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C16H16N4O3S/c1-12-2-7-16(19-18-12)23-14-8-9-20(11-14)24(21,22)15-5-3-13(10-17)4-6-15/h2-7,14H,8-9,11H2,1H3/t14-/m1/s1
InChIKeyKZOBVMFOBHNOCD-CQSZACIVSA-N
XLogP1.50
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyridazine
CID 90638929
3-methyl-6-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638978
4-(3-pyridazin-3-yloxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 91627303
3-methyl-6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629708
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-methylpyridazine
CID 91627439
4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
CID 122258202
3-methyl-6-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638915
4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100627350
3-methyl-6-[(3S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629815
5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 100630109
3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 100629745
1-[4-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 90639397

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile (CID 100630089) is 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile is Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nn1.
What is the InChIKey of 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is KZOBVMFOBHNOCD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-12-2-7-16(19-18-12)23-14-8-9-20(11-14)24(21,22)15-5-3-13(10-17)4-6-15/h2-7,14H,8-9,11H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile?
4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 344.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 100630089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).