5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile

C34H35ClF4N4O4S — CID 155021149

About 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile

5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile (PubChem CID 155021149) has the molecular formula C34H35ClF4N4O4S and a molecular weight of 707.19 g/mol. Its IUPAC name is 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile
• PubChem CID: 155021149
• Molecular Formula: C34H35ClF4N4O4S
• Molecular Weight: 707.19 g/mol
• Exact Mass: 706.20
• IUPAC Name: 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCN2CCN(C)C1(C#N)COC(C)(C)OC1)c1c(F)cccc1Cl
• InChI: InChI=1S/C34H35ClF4N4O4S/c1-23(31-27(35)9-6-10-28(31)36)17-24-11-12-29-30(18-24)43(48(44,45)26-8-5-7-25(19-26)34(37,38)39)16-15-42(29)14-13-41(4)33(20-40)21-46-32(2,3)47-22-33/h5-12,17-19H,13-16,21-22H2,1-4H3/b23-17+
• InChIKey: CQJPHWKLKZFOKQ-HAVVHWLPSA-N
• XLogP: 7.05
• TPSA: 86.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.19
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile?

The IUPAC name of 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile (CID 155021149) is 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile.

What is the SMILES notation for 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile?

The canonical SMILES for 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCN2CCN(C)C1(C#N)COC(C)(C)OC1)c1c(F)cccc1Cl.

What is the InChIKey of 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile?

The InChIKey is CQJPHWKLKZFOKQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C34H35ClF4N4O4S/c1-23(31-27(35)9-6-10-28(31)36)17-24-11-12-29-30(18-24)43(48(44,45)26-8-5-7-25(19-26)34(37,38)39)16-15-42(29)14-13-41(4)33(20-40)21-46-32(2,3)47-22-33/h5-12,17-19H,13-16,21-22H2,1-4H3/b23-17+.

What are the key properties of 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile?

5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile has a molecular weight of 707.19 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]-2,2-dimethyl-1,3-dioxane-5-carbonitrile is sourced from PubChem (CID 155021149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).