4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile

C17H20N2O3S — CID 46889807

IUPAC4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile
SMILESCCc1cn(CS(C)(=O)=O)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O3S/c1-4-14-11-19(12-23(3,20)21)16(5-2)17(14)22-15-8-6-13(10-18)7-9-15/h6-9,11H,4-5,12H2,1-3H3
InChIKeyYQFZEOZFSBDTGO-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.28
Rot. Bonds6

About 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile

4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile (PubChem CID 46889807) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile
PubChem CID46889807
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile
SMILESCCc1cn(CS(C)(=O)=O)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O3S/c1-4-14-11-19(12-23(3,20)21)16(5-2)17(14)22-15-8-6-13(10-18)7-9-15/h6-9,11H,4-5,12H2,1-3H3
InChIKeyYQFZEOZFSBDTGO-UHFFFAOYSA-N
XLogP3.28
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
The IUPAC name of 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile (CID 46889807) is 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile is CCc1cn(CS(C)(=O)=O)c(CC)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
The InChIKey is YQFZEOZFSBDTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-14-11-19(12-23(3,20)21)16(5-2)17(14)22-15-8-6-13(10-18)7-9-15/h6-9,11H,4-5,12H2,1-3H3.
What are the key properties of 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile has a molecular weight of 332.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diethyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile is sourced from PubChem (CID 46889807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).