3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine

C17H19N3O6S — CID 100633882

IUPAC3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine
SMILESCOc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nn1
InChIInChI=1S/C17H19N3O6S/c1-23-16-4-5-17(19-18-16)26-12-6-7-20(11-12)27(21,22)13-2-3-14-15(10-13)25-9-8-24-14/h2-5,10,12H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyZFURZMQTCQJEIZ-LBPRGKRZSA-N
MW393.42 g/mol
LogP1.10
Rot. Bonds5

About 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine

3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine (PubChem CID 100633882) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine.

Molecular Properties

Compound Name3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine
PubChem CID100633882
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine
SMILESCOc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nn1
InChIInChI=1S/C17H19N3O6S/c1-23-16-4-5-17(19-18-16)26-12-6-7-20(11-12)27(21,22)13-2-3-14-15(10-13)25-9-8-24-14/h2-5,10,12H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyZFURZMQTCQJEIZ-LBPRGKRZSA-N
XLogP1.10
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxy-6-methoxypyridazine
CID 90639393
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine
CID 100739062
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
1-[4-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 90639397
4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine
CID 124891195
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
2-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxymethyl]pyridine
CID 97018217
4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162300
3-methoxy-6-(1-propylsulfonylpyrrolidin-3-yl)oxypyridazine
CID 90639359
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine?
The IUPAC name of 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine (CID 100633882) is 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine.
What is the SMILES notation for 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine?
The canonical SMILES for 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine is COc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nn1.
What is the InChIKey of 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine?
The InChIKey is ZFURZMQTCQJEIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-23-16-4-5-17(19-18-16)26-12-6-7-20(11-12)27(21,22)13-2-3-14-15(10-13)25-9-8-24-14/h2-5,10,12H,6-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine?
3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine has a molecular weight of 393.42 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine is sourced from PubChem (CID 100633882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).