(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C24H32F3N3O9S2 — CID 157113629

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 157113629) has the molecular formula C24H32F3N3O9S2 and a molecular weight of 627.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 157113629
• Molecular Formula: C24H32F3N3O9S2
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CCS(C)(=O)=O)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
• InChI: InChI=1S/C24H32F3N3O9S2/c1-5-29-15-20(22(28-29)37-10-9-31)41(35,36)30-14-17(8-11-40(4,33)34)38-19-7-6-16(12-18(19)30)13-21(32)39-23(2,3)24(25,26)27/h6-7,12,15,17,31H,5,8-11,13-14H2,1-4H3/t17-/m0/s1
• InChIKey: AHDFMPDSIYBJNP-KRWDZBQOSA-N
• XLogP: 2.09
• TPSA: 154.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 157113629) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCn1cc(S(=O)(=O)N2C[C@H](CCS(C)(=O)=O)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is AHDFMPDSIYBJNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32F3N3O9S2/c1-5-29-15-20(22(28-29)37-10-9-31)41(35,36)30-14-17(8-11-40(4,33)34)38-19-7-6-16(12-18(19)30)13-21(32)39-23(2,3)24(25,26)27/h6-7,12,15,17,31H,5,8-11,13-14H2,1-4H3/t17-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 627.66 g/mol, XLogP of 2.09, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 157113629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).