5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile

C23H25N3O3S — CID 164906513

IUPAC5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1CCc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C23H25N3O3S/c1-17-9-21(16-29-22-3-5-23(6-4-22)30(2,27)28)15-26(17)8-7-18-10-19(13-24)12-20(11-18)14-25/h3-6,10-12,17,21H,7-9,15-16H2,1-2H3/t17-,21+/m1/s1
InChIKeyUOEIFJREWLWFGG-UTKZUKDTSA-N
MW423.54 g/mol
LogP3.17
Rot. Bonds7

About 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile

5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile (PubChem CID 164906513) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile
PubChem CID164906513
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1CCc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C23H25N3O3S/c1-17-9-21(16-29-22-3-5-23(6-4-22)30(2,27)28)15-26(17)8-7-18-10-19(13-24)12-20(11-18)14-25/h3-6,10-12,17,21H,7-9,15-16H2,1-2H3/t17-,21+/m1/s1
InChIKeyUOEIFJREWLWFGG-UTKZUKDTSA-N
XLogP3.17
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834
3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 164906194
3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620456
3-fluoro-5-[2-[3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 169274918
3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 164906201
(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 172620605
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957874
1-(2-chloroethyl)-2,2-dimethyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
CID 175502192
3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 170958098
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile (CID 164906513) is 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile is C[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1CCc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile?
The InChIKey is UOEIFJREWLWFGG-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17-9-21(16-29-22-3-5-23(6-4-22)30(2,27)28)15-26(17)8-7-18-10-19(13-24)12-20(11-18)14-25/h3-6,10-12,17,21H,7-9,15-16H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile?
5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile has a molecular weight of 423.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164906513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).