3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C18H18N2O3S — CID 17490293

IUPAC3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(C2CCCN2S(=O)(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-16-9-7-15(8-10-16)18-6-3-11-20(18)24(21,22)17-5-2-4-14(12-17)13-19/h2,4-5,7-10,12,18H,3,6,11H2,1H3
InChIKeyZFCLUIHHDFJANW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.09
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile

3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 17490293) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID17490293
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc(C2CCCN2S(=O)(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-16-9-7-15(8-10-16)18-6-3-11-20(18)24(21,22)17-5-2-4-14(12-17)13-19/h2,4-5,7-10,12,18H,3,6,11H2,1H3
InChIKeyZFCLUIHHDFJANW-UHFFFAOYSA-N
XLogP3.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 30287737
3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 51967628
2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 17490293) is 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile is COc1ccc(C2CCCN2S(=O)(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZFCLUIHHDFJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-16-9-7-15(8-10-16)18-6-3-11-20(18)24(21,22)17-5-2-4-14(12-17)13-19/h2,4-5,7-10,12,18H,3,6,11H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 342.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 17490293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).