N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline

C13H15FN2O3S — CID 34074774

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCc1noc(C)c1CNc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C13H15FN2O3S/c1-8-11(9(2)19-16-8)7-15-13-6-10(20(3,17)18)4-5-12(13)14/h4-6,15H,7H2,1-3H3
InChIKeyAEPGANHUKAAWKT-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.45
Rot. Bonds4

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 34074774) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID34074774
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCc1noc(C)c1CNc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C13H15FN2O3S/c1-8-11(9(2)19-16-8)7-15-13-6-10(20(3,17)18)4-5-12(13)14/h4-6,15H,7H2,1-3H3
InChIKeyAEPGANHUKAAWKT-UHFFFAOYSA-N
XLogP2.45
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 34074774) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline is Cc1noc(C)c1CNc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is AEPGANHUKAAWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-8-11(9(2)19-16-8)7-15-13-6-10(20(3,17)18)4-5-12(13)14/h4-6,15H,7H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 298.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 34074774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).