3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide

C17H16F3N3O3S2 — CID 3840054

IUPAC3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C17H16F3N3O3S2/c1-10-16(11(2)26-23-10)28(24,25)21-7-8-27-14-9-15(17(18,19)20)22-13-6-4-3-5-12(13)14/h3-6,9,21H,7-8H2,1-2H3
InChIKeyPKRUPHFBFNEITI-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.93
Rot. Bonds6

About 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide (PubChem CID 3840054) has the molecular formula C17H16F3N3O3S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide
PubChem CID3840054
Molecular FormulaC17H16F3N3O3S2
Molecular Weight431.46 g/mol
Exact Mass431.06
IUPAC Name3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C17H16F3N3O3S2/c1-10-16(11(2)26-23-10)28(24,25)21-7-8-27-14-9-15(17(18,19)20)22-13-6-4-3-5-12(13)14/h3-6,9,21H,7-8H2,1-2H3
InChIKeyPKRUPHFBFNEITI-UHFFFAOYSA-N
XLogP3.93
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide (CID 3840054) is 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is PKRUPHFBFNEITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S2/c1-10-16(11(2)26-23-10)28(24,25)21-7-8-27-14-9-15(17(18,19)20)22-13-6-4-3-5-12(13)14/h3-6,9,21H,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 431.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 3840054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).