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

C19H20N2O3S — CID 46889849

IUPAC4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile
SMILESCS(=O)(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIInChI=1S/C19H20N2O3S/c1-25(22,23)12-21-11-17(14-4-5-14)19(18(21)15-6-7-15)24-16-8-2-13(10-20)3-9-16/h2-3,8-9,11,14-15H,4-7,12H2,1H3
InChIKeyWWMIJCSLGKHEGX-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.91
Rot. Bonds6

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

4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile (PubChem CID 46889849) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile
PubChem CID46889849
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile
SMILESCS(=O)(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1
InChIInChI=1S/C19H20N2O3S/c1-25(22,23)12-21-11-17(14-4-5-14)19(18(21)15-6-7-15)24-16-8-2-13(10-20)3-9-16/h2-3,8-9,11,14-15H,4-7,12H2,1H3
InChIKeyWWMIJCSLGKHEGX-UHFFFAOYSA-N
XLogP3.91
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
The IUPAC name of 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile (CID 46889849) is 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile is CS(=O)(=O)Cn1cc(C2CC2)c(Oc2ccc(C#N)cc2)c1C1CC1.
What is the InChIKey of 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
The InChIKey is WWMIJCSLGKHEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-25(22,23)12-21-11-17(14-4-5-14)19(18(21)15-6-7-15)24-16-8-2-13(10-20)3-9-16/h2-3,8-9,11,14-15H,4-7,12H2,1H3.
What are the key properties of 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile?
4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile has a molecular weight of 356.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dicyclopropyl-1-(methylsulfonylmethyl)pyrrol-3-yl]oxybenzonitrile is sourced from PubChem (CID 46889849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).