[1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane

C31H31ClF4N4O3S2 — CID 134454800

About [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane

[1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane (PubChem CID 134454800) has the molecular formula C31H31ClF4N4O3S2 and a molecular weight of 683.19 g/mol. Its IUPAC name is [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane.

Molecular Properties

• Compound Name: [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane
• PubChem CID: 134454800
• Molecular Formula: C31H31ClF4N4O3S2
• Molecular Weight: 683.19 g/mol
• Exact Mass: 682.15
• IUPAC Name: [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCn1cc(S(C)(C)C)nn1)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C31H31ClF4N4O3S2/c1-20(30-25(32)9-6-10-26(30)33)15-21-11-12-28-27(16-21)40(45(41,42)24-8-5-7-22(17-24)31(34,35)36)18-23(43-28)13-14-39-19-29(37-38-39)44(2,3)4/h5-12,15-17,19,23H,13-14,18H2,1-4H3/b20-15+/t23-/m0/s1
• InChIKey: RGKXTVDWSOJRRB-FIWMFUAISA-N
• XLogP: 7.75
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane?

The IUPAC name of [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane (CID 134454800) is [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane.

What is the SMILES notation for [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane?

The canonical SMILES for [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCn1cc(S(C)(C)C)nn1)O2)c1c(F)cccc1Cl.

What is the InChIKey of [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane?

The InChIKey is RGKXTVDWSOJRRB-FIWMFUAISA-N. The full InChI is InChI=1S/C31H31ClF4N4O3S2/c1-20(30-25(32)9-6-10-26(30)33)15-21-11-12-28-27(16-21)40(45(41,42)24-8-5-7-22(17-24)31(34,35)36)18-23(43-28)13-14-39-19-29(37-38-39)44(2,3)4/h5-12,15-17,19,23H,13-14,18H2,1-4H3/b20-15+/t23-/m0/s1.

What are the key properties of [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane?

[1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane has a molecular weight of 683.19 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]triazol-4-yl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 134454800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).