4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline

C20H23NO4S — CID 167894002

IUPAC4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(Oc2ccc(NCC3CC4CCC3O4)cc2)c1
InChIInChI=1S/C20H23NO4S/c1-26(22,23)19-4-2-3-17(12-19)24-16-7-5-15(6-8-16)21-13-14-11-18-9-10-20(14)25-18/h2-8,12,14,18,20-21H,9-11,13H2,1H3
InChIKeyPQOQHDRJRZZMOG-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.86
Rot. Bonds6

About 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline

4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline (PubChem CID 167894002) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
PubChem CID167894002
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(Oc2ccc(NCC3CC4CCC3O4)cc2)c1
InChIInChI=1S/C20H23NO4S/c1-26(22,23)19-4-2-3-17(12-19)24-16-7-5-15(6-8-16)21-13-14-11-18-9-10-20(14)25-18/h2-8,12,14,18,20-21H,9-11,13H2,1H3
InChIKeyPQOQHDRJRZZMOG-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
The IUPAC name of 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline (CID 167894002) is 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline.
What is the SMILES notation for 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
The canonical SMILES for 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline is CS(=O)(=O)c1cccc(Oc2ccc(NCC3CC4CCC3O4)cc2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
The InChIKey is PQOQHDRJRZZMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(22,23)19-4-2-3-17(12-19)24-16-7-5-15(6-8-16)21-13-14-11-18-9-10-20(14)25-18/h2-8,12,14,18,20-21H,9-11,13H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline has a molecular weight of 373.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline is sourced from PubChem (CID 167894002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).