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

C18H18N2O3S — CID 56790662

IUPAC2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1cc(-c2ccccc2)no1
InChIInChI=1S/C18H18N2O3S/c1-24(21,22)13-15-9-5-6-10-17(15)19-12-16-11-18(20-23-16)14-7-3-2-4-8-14/h2-11,19H,12-13H2,1H3
InChIKeyJIWLNDHQNBQTCC-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.50
Rot. Bonds6

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

2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline (PubChem CID 56790662) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline
PubChem CID56790662
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1cc(-c2ccccc2)no1
InChIInChI=1S/C18H18N2O3S/c1-24(21,22)13-15-9-5-6-10-17(15)19-12-16-11-18(20-23-16)14-7-3-2-4-8-14/h2-11,19H,12-13H2,1H3
InChIKeyJIWLNDHQNBQTCC-UHFFFAOYSA-N
XLogP3.50
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
The IUPAC name of 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline (CID 56790662) is 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
The canonical SMILES for 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline is CS(=O)(=O)Cc1ccccc1NCc1cc(-c2ccccc2)no1.
What is the InChIKey of 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
The InChIKey is JIWLNDHQNBQTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-24(21,22)13-15-9-5-6-10-17(15)19-12-16-11-18(20-23-16)14-7-3-2-4-8-14/h2-11,19H,12-13H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline?
2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline has a molecular weight of 342.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]aniline is sourced from PubChem (CID 56790662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).