2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline

C17H22N2O4S — CID 167910424

IUPAC2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1ncc(C2CCOCC2)o1
InChIInChI=1S/C17H22N2O4S/c1-24(20,21)12-14-4-2-3-5-15(14)18-11-17-19-10-16(23-17)13-6-8-22-9-7-13/h2-5,10,13,18H,6-9,11-12H2,1H3
InChIKeyKPERUPWZKHDGIU-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.73
Rot. Bonds6

About 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline

2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline (PubChem CID 167910424) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline
PubChem CID167910424
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1ncc(C2CCOCC2)o1
InChIInChI=1S/C17H22N2O4S/c1-24(20,21)12-14-4-2-3-5-15(14)18-11-17-19-10-16(23-17)13-6-8-22-9-7-13/h2-5,10,13,18H,6-9,11-12H2,1H3
InChIKeyKPERUPWZKHDGIU-UHFFFAOYSA-N
XLogP2.73
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline?
The IUPAC name of 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline (CID 167910424) is 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline?
The canonical SMILES for 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline is CS(=O)(=O)Cc1ccccc1NCc1ncc(C2CCOCC2)o1.
What is the InChIKey of 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline?
The InChIKey is KPERUPWZKHDGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-24(20,21)12-14-4-2-3-5-15(14)18-11-17-19-10-16(23-17)13-6-8-22-9-7-13/h2-5,10,13,18H,6-9,11-12H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline?
2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline has a molecular weight of 350.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-N-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]aniline is sourced from PubChem (CID 167910424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).