3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile

C23H27ClN2O3S — CID 172620644

IUPAC3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
SMILESC[C@@H]1CN([C@H](C)Cc2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-16-13-26(17(2)8-18-9-19(12-25)11-21(24)10-18)14-20(16)15-29-22-4-6-23(7-5-22)30(3,27)28/h4-7,9-11,16-17,20H,8,13-15H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyQBMBEKQSOXCVSN-HLIPFELVSA-N
MW447.00 g/mol
LogP4.19
Rot. Bonds7

About 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile

3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile (PubChem CID 172620644) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
PubChem CID172620644
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
SMILESC[C@@H]1CN([C@H](C)Cc2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-16-13-26(17(2)8-18-9-19(12-25)11-21(24)10-18)14-20(16)15-29-22-4-6-23(7-5-22)30(3,27)28/h4-7,9-11,16-17,20H,8,13-15H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyQBMBEKQSOXCVSN-HLIPFELVSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]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-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620456
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-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957874
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
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-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 170957834
3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
CID 170958113
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile
CID 172620330
3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 172620678

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile (CID 172620644) is 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile is C[C@@H]1CN([C@H](C)Cc2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
The InChIKey is QBMBEKQSOXCVSN-HLIPFELVSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-16-13-26(17(2)8-18-9-19(12-25)11-21(24)10-18)14-20(16)15-29-22-4-6-23(7-5-22)30(3,27)28/h4-7,9-11,16-17,20H,8,13-15H2,1-3H3/t16-,17-,20+/m1/s1.
What are the key properties of 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile has a molecular weight of 447.00 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 172620644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).