3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide

C17H15F3N2O5S — CID 97355097

About 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 97355097) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 97355097
• Molecular Formula: C17H15F3N2O5S
• Molecular Weight: 416.38 g/mol
• Exact Mass: 416.07
• IUPAC Name: 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide
• SMILES: Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](O)(c3ccccc3)C(F)(F)F)cc21
• InChI: InChI=1S/C17H15F3N2O5S/c1-22-13-9-12(7-8-14(13)27-15(22)23)28(25,26)21-10-16(24,17(18,19)20)11-5-3-2-4-6-11/h2-9,21,24H,10H2,1H3/t16-/m1/s1
• InChIKey: PIZWIIMIDXOCEQ-MRXNPFEDSA-N
• XLogP: 1.86
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.38
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide?

The IUPAC name of 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide (CID 97355097) is 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide.

What is the SMILES notation for 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide?

The canonical SMILES for 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](O)(c3ccccc3)C(F)(F)F)cc21.

What is the InChIKey of 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide?

The InChIKey is PIZWIIMIDXOCEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-22-13-9-12(7-8-14(13)27-15(22)23)28(25,26)21-10-16(24,17(18,19)20)11-5-3-2-4-6-11/h2-9,21,24H,10H2,1H3/t16-/m1/s1.

What are the key properties of 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide?

3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 416.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 97355097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).