2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile

C17H14N2O3S — CID 47019608

IUPAC2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C17H14N2O3S/c1-23(20,21)15-7-5-14(6-8-15)22-12-13-11-19-9-3-2-4-17(19)16(13)10-18/h2-9,11H,12H2,1H3
InChIKeyJUCAUCYIMBATAE-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.79
Rot. Bonds4

About 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile

2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile (PubChem CID 47019608) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
PubChem CID47019608
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C17H14N2O3S/c1-23(20,21)15-7-5-14(6-8-15)22-12-13-11-19-9-3-2-4-17(19)16(13)10-18/h2-9,11H,12H2,1H3
InChIKeyJUCAUCYIMBATAE-UHFFFAOYSA-N
XLogP2.79
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile (CID 47019608) is 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile is CS(=O)(=O)c1ccc(OCc2cn3ccccc3c2C#N)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile?
The InChIKey is JUCAUCYIMBATAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-23(20,21)15-7-5-14(6-8-15)22-12-13-11-19-9-3-2-4-17(19)16(13)10-18/h2-9,11H,12H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile?
2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 47019608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).