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

C14H17FN2O3S — CID 126841351

IUPACN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline
SMILESCCc1noc(C)c1CNc1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C14H17FN2O3S/c1-4-12-10(9(2)20-17-12)8-16-13-7-5-6-11(15)14(13)21(3,18)19/h5-7,16H,4,8H2,1-3H3
InChIKeySUUVPKDFUNHTAG-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.70
Rot. Bonds5

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

N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline (PubChem CID 126841351) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline
PubChem CID126841351
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC NameN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline
SMILESCCc1noc(C)c1CNc1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C14H17FN2O3S/c1-4-12-10(9(2)20-17-12)8-16-13-7-5-6-11(15)14(13)21(3,18)19/h5-7,16H,4,8H2,1-3H3
InChIKeySUUVPKDFUNHTAG-UHFFFAOYSA-N
XLogP2.70
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline?
The IUPAC name of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline (CID 126841351) is N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline.
What is the SMILES notation for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline?
The canonical SMILES for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline is CCc1noc(C)c1CNc1cccc(F)c1S(C)(=O)=O.
What is the InChIKey of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline?
The InChIKey is SUUVPKDFUNHTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-4-12-10(9(2)20-17-12)8-16-13-7-5-6-11(15)14(13)21(3,18)19/h5-7,16H,4,8H2,1-3H3.
What are the key properties of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline?
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline has a molecular weight of 312.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-methylsulfonylaniline is sourced from PubChem (CID 126841351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).