N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H15F3N2O4S — CID 55864899

IUPACN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)oc1C
InChIInChI=1S/C18H15F3N2O4S/c1-11-12(2)26-17(22-11)13-4-3-5-14(10-13)23-28(24,25)16-8-6-15(7-9-16)27-18(19,20)21/h3-10,23H,1-2H3
InChIKeyATXHHZISELUWHS-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.66
Rot. Bonds5

About N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 55864899) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID55864899
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)oc1C
InChIInChI=1S/C18H15F3N2O4S/c1-11-12(2)26-17(22-11)13-4-3-5-14(10-13)23-28(24,25)16-8-6-15(7-9-16)27-18(19,20)21/h3-10,23H,1-2H3
InChIKeyATXHHZISELUWHS-UHFFFAOYSA-N
XLogP4.66
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 55864899) is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)oc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ATXHHZISELUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-11-12(2)26-17(22-11)13-4-3-5-14(10-13)23-28(24,25)16-8-6-15(7-9-16)27-18(19,20)21/h3-10,23H,1-2H3.
What are the key properties of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 412.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 55864899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).