1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide

C24H21F4N3O4S — CID 158884466

About 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide

1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide (PubChem CID 158884466) has the molecular formula C24H21F4N3O4S and a molecular weight of 523.51 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide
• PubChem CID: 158884466
• Molecular Formula: C24H21F4N3O4S
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.12
• IUPAC Name: 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide
• SMILES: C=C1C=Cc2cc(S(=O)(=O)Nc3ccon3)ccc2N1c1cc(F)c(C[C@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C24H21F4N3O4S/c1-14(24(26,27)28)10-17-12-22(34-3)21(13-19(17)25)31-15(2)4-5-16-11-18(6-7-20(16)31)36(32,33)30-23-8-9-35-29-23/h4-9,11-14H,2,10H2,1,3H3,(H,29,30)/t14-/m0/s1
• InChIKey: JDLBVHKKBINXMC-AWEZNQCLSA-N
• XLogP: 6.04
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?

The IUPAC name of 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide (CID 158884466) is 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide.

What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?

The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide is C=C1C=Cc2cc(S(=O)(=O)Nc3ccon3)ccc2N1c1cc(F)c(C[C@H](C)C(F)(F)F)cc1OC.

What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?

The InChIKey is JDLBVHKKBINXMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F4N3O4S/c1-14(24(26,27)28)10-17-12-22(34-3)21(13-19(17)25)31-15(2)4-5-16-11-18(6-7-20(16)31)36(32,33)30-23-8-9-35-29-23/h4-9,11-14H,2,10H2,1,3H3,(H,29,30)/t14-/m0/s1.

What are the key properties of 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide?

1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide has a molecular weight of 523.51 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-methoxy-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-2-methylidene-N-(1,2-oxazol-3-yl)quinoline-6-sulfonamide is sourced from PubChem (CID 158884466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).