3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile

C22H25BrN2O3S — CID 164906201

IUPAC3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1CN(CCc2cc(Br)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-16-13-25(8-7-17-9-18(12-24)11-20(23)10-17)14-19(16)15-28-21-3-5-22(6-4-21)29(2,26)27/h3-6,9-11,16,19H,7-8,13-15H2,1-2H3/t16-,19+/m1/s1
InChIKeyAGTPSQVZWXWZNA-APWZRJJASA-N
MW477.42 g/mol
LogP3.91
Rot. Bonds7

About 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile

3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 164906201) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID164906201
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESC[C@@H]1CN(CCc2cc(Br)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-16-13-25(8-7-17-9-18(12-24)11-20(23)10-17)14-19(16)15-28-21-3-5-22(6-4-21)29(2,26)27/h3-6,9-11,16,19H,7-8,13-15H2,1-2H3/t16-,19+/m1/s1
InChIKeyAGTPSQVZWXWZNA-APWZRJJASA-N
XLogP3.91
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-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

3-fluoro-5-[2-[3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 169274918
3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957874
3-chloro-5-[2-[3-[(3,5-difluoro-4-methylsulfonylphenoxy)methyl]-4-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 170958098
5-[2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzene-1,3-dicarbonitrile
CID 164906513
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 172620678
3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620456
ethane;3-methyl-4-[[4-(3-methylsulfonyloxetan-3-yl)phenoxy]methyl]-1-propylpyrrolidine
CID 172620544
3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile (CID 164906201) is 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile is C[C@@H]1CN(CCc2cc(Br)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is AGTPSQVZWXWZNA-APWZRJJASA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c1-16-13-25(8-7-17-9-18(12-24)11-20(23)10-17)14-19(16)15-28-21-3-5-22(6-4-21)29(2,26)27/h3-6,9-11,16,19H,7-8,13-15H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 477.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 164906201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).