[4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate

C23H19F3N2O6S3 — CID 178166356

About [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate

[4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate (PubChem CID 178166356) has the molecular formula C23H19F3N2O6S3 and a molecular weight of 572.61 g/mol. Its IUPAC name is [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate
• PubChem CID: 178166356
• Molecular Formula: C23H19F3N2O6S3
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.04
• IUPAC Name: [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(OS(C)(=O)=O)cc2)c(C)nc1-c1nc2cc(SC(F)(F)F)ccc2o1
• InChI: InChI=1S/C23H19F3N2O6S3/c1-4-37(31,32)20-12-17(14-5-7-15(8-6-14)34-36(3,29)30)13(2)27-21(20)22-28-18-11-16(35-23(24,25)26)9-10-19(18)33-22/h5-12H,4H2,1-3H3
• InChIKey: NHGADNYYOBVEIB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 116.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate?

The IUPAC name of [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate (CID 178166356) is [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate.

What is the SMILES notation for [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate?

The canonical SMILES for [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate is CCS(=O)(=O)c1cc(-c2ccc(OS(C)(=O)=O)cc2)c(C)nc1-c1nc2cc(SC(F)(F)F)ccc2o1.

What is the InChIKey of [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate?

The InChIKey is NHGADNYYOBVEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O6S3/c1-4-37(31,32)20-12-17(14-5-7-15(8-6-14)34-36(3,29)30)13(2)27-21(20)22-28-18-11-16(35-23(24,25)26)9-10-19(18)33-22/h5-12H,4H2,1-3H3.

What are the key properties of [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate?

[4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate has a molecular weight of 572.61 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate is sourced from PubChem (CID 178166356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).