(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde

C22H27N3O5S — CID 153321445

IUPAC(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde
SMILESCO[C@@H]1CN(C=O)C[C@H]1Oc1cccc(CS(=O)(=O)N2CCC[C@H]2c2ccccn2)c1
InChIInChI=1S/C22H27N3O5S/c1-29-21-13-24(16-26)14-22(21)30-18-7-4-6-17(12-18)15-31(27,28)25-11-5-9-20(25)19-8-2-3-10-23-19/h2-4,6-8,10,12,16,20-22H,5,9,11,13-15H2,1H3/t20-,21+,22+/m0/s1
InChIKeySOZBEFTUBLTSSR-BHDDXSALSA-N
MW445.54 g/mol
LogP1.98
Rot. Bonds8

About (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde

(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde (PubChem CID 153321445) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde
PubChem CID153321445
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde
SMILESCO[C@@H]1CN(C=O)C[C@H]1Oc1cccc(CS(=O)(=O)N2CCC[C@H]2c2ccccn2)c1
InChIInChI=1S/C22H27N3O5S/c1-29-21-13-24(16-26)14-22(21)30-18-7-4-6-17(12-18)15-31(27,28)25-11-5-9-20(25)19-8-2-3-10-23-19/h2-4,6-8,10,12,16,20-22H,5,9,11,13-15H2,1H3/t20-,21+,22+/m0/s1
InChIKeySOZBEFTUBLTSSR-BHDDXSALSA-N
XLogP1.98
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 142424248
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356178
3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
CID 166679841
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356048
2-(1-benzylsulfonylpyrrolidin-2-yl)pyrazine
CID 110096230
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871730
[2-methoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenyl] pyrrolidine-1-carboperoxoate
CID 155647292
3-(1-benzylsulfonylpyrrolidin-2-yl)-5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazole
CID 110267661
(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 159009292

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde?
The IUPAC name of (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde (CID 153321445) is (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde?
The canonical SMILES for (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde is CO[C@@H]1CN(C=O)C[C@H]1Oc1cccc(CS(=O)(=O)N2CCC[C@H]2c2ccccn2)c1.
What is the InChIKey of (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde?
The InChIKey is SOZBEFTUBLTSSR-BHDDXSALSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-21-13-24(16-26)14-22(21)30-18-7-4-6-17(12-18)15-31(27,28)25-11-5-9-20(25)19-8-2-3-10-23-19/h2-4,6-8,10,12,16,20-22H,5,9,11,13-15H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde?
(3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde has a molecular weight of 445.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methoxy-4-[3-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 153321445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).