tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C22H29F2N3O7S2 — CID 158980565

About tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 158980565) has the molecular formula C22H29F2N3O7S2 and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 158980565
• Molecular Formula: C22H29F2N3O7S2
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.14
• IUPAC Name: tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CCS(C)(=O)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C22H29F2N3O7S2/c1-14-19(13-26(25-14)21(23)24)36(31,32)27-12-16(8-9-35(5,29)30)33-18-7-6-15(10-17(18)27)11-20(28)34-22(2,3)4/h6-7,10,13,16,21H,8-9,11-12H2,1-5H3/t16-/m0/s1
• InChIKey: JOYFQYGAZBDBDS-INIZCTEOSA-N
• XLogP: 2.86
• TPSA: 124.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 158980565) is tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CCS(C)(=O)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is JOYFQYGAZBDBDS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29F2N3O7S2/c1-14-19(13-26(25-14)21(23)24)36(31,32)27-12-16(8-9-35(5,29)30)33-18-7-6-15(10-17(18)27)11-20(28)34-22(2,3)4/h6-7,10,13,16,21H,8-9,11-12H2,1-5H3/t16-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 549.62 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 158980565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).