4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide

C17H12F4N2O4S — CID 10273367

IUPAC4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2oc(C(F)(F)F)nc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H12F4N2O4S/c1-26-13-7-4-10(8-12(13)18)15-14(23-16(27-15)17(19,20)21)9-2-5-11(6-3-9)28(22,24)25/h2-8H,1H3,(H2,22,24,25)
InChIKeyONDHXPGHTRDUMN-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.82
Rot. Bonds4

About 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide

4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide (PubChem CID 10273367) has the molecular formula C17H12F4N2O4S and a molecular weight of 416.35 g/mol. Its IUPAC name is 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide
PubChem CID10273367
Molecular FormulaC17H12F4N2O4S
Molecular Weight416.35 g/mol
Exact Mass416.05
IUPAC Name4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2oc(C(F)(F)F)nc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H12F4N2O4S/c1-26-13-7-4-10(8-12(13)18)15-14(23-16(27-15)17(19,20)21)9-2-5-11(6-3-9)28(22,24)25/h2-8H,1H3,(H2,22,24,25)
InChIKeyONDHXPGHTRDUMN-UHFFFAOYSA-N
XLogP3.82
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide (CID 10273367) is 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide is COc1ccc(-c2oc(C(F)(F)F)nc2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide?
The InChIKey is ONDHXPGHTRDUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O4S/c1-26-13-7-4-10(8-12(13)18)15-14(23-16(27-15)17(19,20)21)9-2-5-11(6-3-9)28(22,24)25/h2-8H,1H3,(H2,22,24,25).
What are the key properties of 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide?
4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide has a molecular weight of 416.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 10273367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).