N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C13H12F4N2O3S — CID 3666206

IUPACN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H12F4N2O3S/c1-7-12(8(2)22-19-7)23(20,21)18-6-9-3-4-10(11(14)5-9)13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyHZXZCOFPPONSTK-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.93
Rot. Bonds4

About N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 3666206) has the molecular formula C13H12F4N2O3S and a molecular weight of 352.31 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID3666206
Molecular FormulaC13H12F4N2O3S
Molecular Weight352.31 g/mol
Exact Mass352.05
IUPAC NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H12F4N2O3S/c1-7-12(8(2)22-19-7)23(20,21)18-6-9-3-4-10(11(14)5-9)13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyHZXZCOFPPONSTK-UHFFFAOYSA-N
XLogP2.93
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 3666206) is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is HZXZCOFPPONSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O3S/c1-7-12(8(2)22-19-7)23(20,21)18-6-9-3-4-10(11(14)5-9)13(15,16)17/h3-5,18H,6H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 352.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 3666206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).