3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile

C24H29N3O3S — CID 164906194

IUPAC3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(=O)(=O)C3CNC3)cc2)CN1CCc1cccc(C#N)c1
InChIInChI=1S/C24H29N3O3S/c1-18-11-21(16-27(18)10-9-19-3-2-4-20(12-19)13-25)17-30-22-5-7-23(8-6-22)31(28,29)24-14-26-15-24/h2-8,12,18,21,24,26H,9-11,14-17H2,1H3/t18-,21+/m1/s1
InChIKeyFDIQEUIPXFXMGI-NQIIRXRSSA-N
MW439.58 g/mol
LogP2.64
Rot. Bonds8

About 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile

3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 164906194) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID164906194
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(=O)(=O)C3CNC3)cc2)CN1CCc1cccc(C#N)c1
InChIInChI=1S/C24H29N3O3S/c1-18-11-21(16-27(18)10-9-19-3-2-4-20(12-19)13-25)17-30-22-5-7-23(8-6-22)31(28,29)24-14-26-15-24/h2-8,12,18,21,24,26H,9-11,14-17H2,1H3/t18-,21+/m1/s1
InChIKeyFDIQEUIPXFXMGI-NQIIRXRSSA-N
XLogP2.64
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile
CID 164906513
3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834
(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
CID 164906304
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonylmethyl]benzonitrile
CID 43598055
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620456
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 164906201
[3-[2-[(2R,4S)-4-[(4,4-dimethylcyclohexa-1,5-dien-1-yl)oxymethyl]-2-methylpyrrolidin-1-yl]ethyl]phenyl]methanamine
CID 170958117
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-fluoro-5-[2-[3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 169274918

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile (CID 164906194) is 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile is C[C@@H]1C[C@H](COc2ccc(S(=O)(=O)C3CNC3)cc2)CN1CCc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is FDIQEUIPXFXMGI-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-18-11-21(16-27(18)10-9-19-3-2-4-20(12-19)13-25)17-30-22-5-7-23(8-6-22)31(28,29)24-14-26-15-24/h2-8,12,18,21,24,26H,9-11,14-17H2,1H3/t18-,21+/m1/s1.
What are the key properties of 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 439.58 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 164906194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).