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

C23H27ClN2O3S — CID 170957874

IUPAC3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCc1cc(OCC2CN(CCc3cc(Cl)cc(C#N)c3)CC2C)ccc1S(C)(=O)=O
InChIInChI=1S/C23H27ClN2O3S/c1-16-8-22(4-5-23(16)30(3,27)28)29-15-20-14-26(13-17(20)2)7-6-18-9-19(12-25)11-21(24)10-18/h4-5,8-11,17,20H,6-7,13-15H2,1-3H3
InChIKeyFIDDRXIFXCUMIE-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.11
Rot. Bonds7

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

3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 170957874) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID170957874
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCc1cc(OCC2CN(CCc3cc(Cl)cc(C#N)c3)CC2C)ccc1S(C)(=O)=O
InChIInChI=1S/C23H27ClN2O3S/c1-16-8-22(4-5-23(16)30(3,27)28)29-15-20-14-26(13-17(20)2)7-6-18-9-19(12-25)11-21(24)10-18/h4-5,8-11,17,20H,6-7,13-15H2,1-3H3
InChIKeyFIDDRXIFXCUMIE-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile (CID 170957874) is 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile is Cc1cc(OCC2CN(CCc3cc(Cl)cc(C#N)c3)CC2C)ccc1S(C)(=O)=O.
What is the InChIKey of 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is FIDDRXIFXCUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-16-8-22(4-5-23(16)30(3,27)28)29-15-20-14-26(13-17(20)2)7-6-18-9-19(12-25)11-21(24)10-18/h4-5,8-11,17,20H,6-7,13-15H2,1-3H3.
What are the key properties of 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile?
3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 447.00 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[3-methyl-4-[(3-methyl-4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 170957874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).