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

C14H17FN2O3S — CID 75426350

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
SMILESCc1nc(CNc2ccc(CS(C)(=O)=O)c(F)c2)oc1C
InChIInChI=1S/C14H17FN2O3S/c1-9-10(2)20-14(17-9)7-16-12-5-4-11(13(15)6-12)8-21(3,18)19/h4-6,16H,7-8H2,1-3H3
InChIKeySZYLZSTZVMYTHJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.59
Rot. Bonds5

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline (PubChem CID 75426350) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
PubChem CID75426350
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
SMILESCc1nc(CNc2ccc(CS(C)(=O)=O)c(F)c2)oc1C
InChIInChI=1S/C14H17FN2O3S/c1-9-10(2)20-14(17-9)7-16-12-5-4-11(13(15)6-12)8-21(3,18)19/h4-6,16H,7-8H2,1-3H3
InChIKeySZYLZSTZVMYTHJ-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline (CID 75426350) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline is Cc1nc(CNc2ccc(CS(C)(=O)=O)c(F)c2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
The InChIKey is SZYLZSTZVMYTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-9-10(2)20-14(17-9)7-16-12-5-4-11(13(15)6-12)8-21(3,18)19/h4-6,16H,7-8H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline has a molecular weight of 312.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 75426350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).