5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C16H16N4O5S — CID 100630109

IUPAC5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)nn1
InChIInChI=1S/C16H16N4O5S/c1-10-2-5-15(19-18-10)24-11-6-7-20(9-11)26(22,23)12-3-4-14-13(8-12)17-16(21)25-14/h2-5,8,11H,6-7,9H2,1H3,(H,17,21)/t11-/m1/s1
InChIKeyJLMJTYCQBBHSOK-LLVKDONJSA-N
MW376.39 g/mol
LogP1.06
Rot. Bonds4

About 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 100630109) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID100630109
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)nn1
InChIInChI=1S/C16H16N4O5S/c1-10-2-5-15(19-18-10)24-11-6-7-20(9-11)26(22,23)12-3-4-14-13(8-12)17-16(21)25-14/h2-5,8,11H,6-7,9H2,1H3,(H,17,21)/t11-/m1/s1
InChIKeyJLMJTYCQBBHSOK-LLVKDONJSA-N
XLogP1.06
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 100754268
5-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 119100430
5-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122341360
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-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100630089
3-methyl-6-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638915
3-methyl-6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629708
3-methyl-6-[(3S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629815
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-methylpyridazine
CID 91627439
3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 100629745
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 100630109) is 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)nn1.
What is the InChIKey of 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is JLMJTYCQBBHSOK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-10-2-5-15(19-18-10)24-11-6-7-20(9-11)26(22,23)12-3-4-14-13(8-12)17-16(21)25-14/h2-5,8,11H,6-7,9H2,1H3,(H,17,21)/t11-/m1/s1.
What are the key properties of 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 376.39 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 100630109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).