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

C23H27ClN2O3S — CID 172620456

IUPAC3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1[C@@H](C)Cc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C23H27ClN2O3S/c1-16(8-18-10-19(13-25)12-21(24)11-18)26-14-20(9-17(26)2)15-29-22-4-6-23(7-5-22)30(3,27)28/h4-7,10-12,16-17,20H,8-9,14-15H2,1-3H3/t16-,17+,20-/m0/s1
InChIKeyPCXYBKGOHQBAAF-QKLQHJQFSA-N
MW447.00 g/mol
LogP4.34
Rot. Bonds7

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

3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile (PubChem CID 172620456) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
PubChem CID172620456
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
SMILESC[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1[C@@H](C)Cc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C23H27ClN2O3S/c1-16(8-18-10-19(13-25)12-21(24)11-18)26-14-20(9-17(26)2)15-29-22-4-6-23(7-5-22)30(3,27)28/h4-7,10-12,16-17,20H,8-9,14-15H2,1-3H3/t16-,17+,20-/m0/s1
InChIKeyPCXYBKGOHQBAAF-QKLQHJQFSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
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
(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-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
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
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
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-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 164906194
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile (CID 172620456) is 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile is C[C@@H]1C[C@H](COc2ccc(S(C)(=O)=O)cc2)CN1[C@@H](C)Cc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
The InChIKey is PCXYBKGOHQBAAF-QKLQHJQFSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-16(8-18-10-19(13-25)12-21(24)11-18)26-14-20(9-17(26)2)15-29-22-4-6-23(7-5-22)30(3,27)28/h4-7,10-12,16-17,20H,8-9,14-15H2,1-3H3/t16-,17+,20-/m0/s1.
What are the key properties of 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile?
3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile has a molecular weight of 447.00 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 172620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).