[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate

C22H27N3O6S — CID 155647292

IUPAC[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate
SMILESCOc1c(CS(=O)(=O)N2CCCC2c2ccccn2)cccc1OOC(=O)N1CCCC1
InChIInChI=1S/C22H27N3O6S/c1-29-21-17(8-6-11-20(21)30-31-22(26)24-13-4-5-14-24)16-32(27,28)25-15-7-10-19(25)18-9-2-3-12-23-18/h2-3,6,8-9,11-12,19H,4-5,7,10,13-16H2,1H3
InChIKeyUGDMDNSAKCTGCO-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.28
Rot. Bonds7

About [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate

[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate (PubChem CID 155647292) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate.

Molecular Properties

Compound Name[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate
PubChem CID155647292
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate
SMILESCOc1c(CS(=O)(=O)N2CCCC2c2ccccn2)cccc1OOC(=O)N1CCCC1
InChIInChI=1S/C22H27N3O6S/c1-29-21-17(8-6-11-20(21)30-31-22(26)24-13-4-5-14-24)16-32(27,28)25-15-7-10-19(25)18-9-2-3-12-23-18/h2-3,6,8-9,11-12,19H,4-5,7,10,13-16H2,1H3
InChIKeyUGDMDNSAKCTGCO-UHFFFAOYSA-N
XLogP3.28
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethoxyphenyl)-[3-methoxy-4-[3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356075
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde
CID 153321445
ethyl 1-(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylpiperidine-4-carboxylate
CID 56899189
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871730
2-(1-benzylsulfonylpyrrolidin-2-yl)pyrazine
CID 110096230
8-[[2-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylmethyl]quinoline
CID 167796154
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 142424248
2-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 47387683
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
2-(2-pyridin-2-ylpyrrolidin-1-yl)acetic acid
CID 131863720

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate?
The IUPAC name of [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate (CID 155647292) is [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate.
What is the SMILES notation for [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate?
The canonical SMILES for [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate is COc1c(CS(=O)(=O)N2CCCC2c2ccccn2)cccc1OOC(=O)N1CCCC1.
What is the InChIKey of [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate?
The InChIKey is UGDMDNSAKCTGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-29-21-17(8-6-11-20(21)30-31-22(26)24-13-4-5-14-24)16-32(27,28)25-15-7-10-19(25)18-9-2-3-12-23-18/h2-3,6,8-9,11-12,19H,4-5,7,10,13-16H2,1H3.
What are the key properties of [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate?
[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate has a molecular weight of 461.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate is sourced from PubChem (CID 155647292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).