3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile

C21H24ClN3O3S — CID 170957834

IUPAC3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCC1CC(COc2ccc(S(C)(=O)=O)nc2)CN1CCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C21H24ClN3O3S/c1-15-7-18(14-28-20-3-4-21(24-12-20)29(2,26)27)13-25(15)6-5-16-8-17(11-23)10-19(22)9-16/h3-4,8-10,12,15,18H,5-7,13-14H2,1-2H3
InChIKeyBVLVJWZWVBYGLL-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.34
Rot. Bonds7

About 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile

3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 170957834) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID170957834
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCC1CC(COc2ccc(S(C)(=O)=O)nc2)CN1CCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C21H24ClN3O3S/c1-15-7-18(14-28-20-3-4-21(24-12-20)29(2,26)27)13-25(15)6-5-16-8-17(11-23)10-19(22)9-16/h3-4,8-10,12,15,18H,5-7,13-14H2,1-2H3
InChIKeyBVLVJWZWVBYGLL-UHFFFAOYSA-N
XLogP3.34
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(2S)-2-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620456
3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 164906194
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
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
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
(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-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 170957961
5-chloro-3-[2-[4-(ethoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]-2-methylbenzonitrile
CID 172620321
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-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile (CID 170957834) is 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile is CC1CC(COc2ccc(S(C)(=O)=O)nc2)CN1CCc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is BVLVJWZWVBYGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-15-7-18(14-28-20-3-4-21(24-12-20)29(2,26)27)13-25(15)6-5-16-8-17(11-23)10-19(22)9-16/h3-4,8-10,12,15,18H,5-7,13-14H2,1-2H3.
What are the key properties of 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile?
3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 433.96 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[2-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 170957834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).