2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide

C29H27ClF6N4O3S — CID 155021254

About 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide

2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide (PubChem CID 155021254) has the molecular formula C29H27ClF6N4O3S and a molecular weight of 661.07 g/mol. Its IUPAC name is 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide
• PubChem CID: 155021254
• Molecular Formula: C29H27ClF6N4O3S
• Molecular Weight: 661.07 g/mol
• Exact Mass: 660.14
• IUPAC Name: 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide
• SMILES: CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc21)CC(N)=O
• InChI: InChI=1S/C29H27ClF6N4O3S/c1-38(18-27(37)41)12-13-39-14-15-40(44(42,43)21-5-2-4-20(17-21)28(31,32)33)26-16-19(9-11-25(26)39)8-10-22-23(29(34,35)36)6-3-7-24(22)30/h2-11,16-17H,12-15,18H2,1H3,(H2,37,41)/b10-8+
• InChIKey: BYOUFUBTBRWCQQ-CSKARUKUSA-N
• XLogP: 5.98
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide?

The IUPAC name of 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide (CID 155021254) is 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide.

What is the SMILES notation for 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide?

The canonical SMILES for 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide is CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc21)CC(N)=O.

What is the InChIKey of 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide?

The InChIKey is BYOUFUBTBRWCQQ-CSKARUKUSA-N. The full InChI is InChI=1S/C29H27ClF6N4O3S/c1-38(18-27(37)41)12-13-39-14-15-40(44(42,43)21-5-2-4-20(17-21)28(31,32)33)26-16-19(9-11-25(26)39)8-10-22-23(29(34,35)36)6-3-7-24(22)30/h2-11,16-17H,12-15,18H2,1H3,(H2,37,41)/b10-8+.

What are the key properties of 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide?

2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide has a molecular weight of 661.07 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl-methylamino]acetamide is sourced from PubChem (CID 155021254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).