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

C26H31F4NO8S2 — CID 147674314

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

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 147674314) has the molecular formula C26H31F4NO8S2 and a molecular weight of 625.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 147674314
• Molecular Formula: C26H31F4NO8S2
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCOCCS(=O)(=O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C26H31F4NO8S2/c1-4-37-12-14-40(33,34)13-11-20-17-31(41(35,36)21-8-6-19(27)7-9-21)22-15-18(5-10-23(22)38-20)16-24(32)39-25(2,3)26(28,29)30/h5-10,15,20H,4,11-14,16-17H2,1-3H3/t20-/m0/s1
• InChIKey: GNVZAEZSCCDOIN-FQEVSTJZSA-N
• XLogP: 4.05
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 147674314) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-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)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCOCCS(=O)(=O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

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

The InChIKey is GNVZAEZSCCDOIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31F4NO8S2/c1-4-37-12-14-40(33,34)13-11-20-17-31(41(35,36)21-8-6-19(27)7-9-21)22-15-18(5-10-23(22)38-20)16-24(32)39-25(2,3)26(28,29)30/h5-10,15,20H,4,11-14,16-17H2,1-3H3/t20-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 625.66 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 147674314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).