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 methanesulfonate

C27H24ClF4NO6S2 — CID 122673033

About 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 methanesulfonate

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 methanesulfonate (PubChem CID 122673033) has the molecular formula C27H24ClF4NO6S2 and a molecular weight of 634.07 g/mol. Its IUPAC name is 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 methanesulfonate.

Molecular Properties

• Compound Name: 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 methanesulfonate
• PubChem CID: 122673033
• Molecular Formula: C27H24ClF4NO6S2
• Molecular Weight: 634.07 g/mol
• Exact Mass: 633.07
• IUPAC Name: 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 methanesulfonate
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCOS(C)(=O)=O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H24ClF4NO6S2/c1-17(26-22(28)7-4-8-23(26)29)13-18-9-10-25-24(14-18)33(16-20(39-25)11-12-38-40(2,34)35)41(36,37)21-6-3-5-19(15-21)27(30,31)32/h3-10,13-15,20H,11-12,16H2,1-2H3/b17-13+/t20-/m0/s1
• InChIKey: BJBFXSPKLXNRQD-NXNYUAIASA-N
• XLogP: 6.38
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 methanesulfonate?

The IUPAC name of 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 methanesulfonate (CID 122673033) is 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 methanesulfonate.

What is the SMILES notation for 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 methanesulfonate?

The canonical SMILES for 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 methanesulfonate is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCOS(C)(=O)=O)O2)c1c(F)cccc1Cl.

What is the InChIKey of 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 methanesulfonate?

The InChIKey is BJBFXSPKLXNRQD-NXNYUAIASA-N. The full InChI is InChI=1S/C27H24ClF4NO6S2/c1-17(26-22(28)7-4-8-23(26)29)13-18-9-10-25-24(14-18)33(16-20(39-25)11-12-38-40(2,34)35)41(36,37)21-6-3-5-19(15-21)27(30,31)32/h3-10,13-15,20H,11-12,16H2,1-2H3/b17-13+/t20-/m0/s1.

What are the key properties of 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 methanesulfonate?

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 methanesulfonate has a molecular weight of 634.07 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 methanesulfonate is sourced from PubChem (CID 122673033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).