2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide

C31H31ClF4N4O5S — CID 155021344

About 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide

2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide (PubChem CID 155021344) has the molecular formula C31H31ClF4N4O5S and a molecular weight of 683.12 g/mol. Its IUPAC name is 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
• PubChem CID: 155021344
• Molecular Formula: C31H31ClF4N4O5S
• Molecular Weight: 683.12 g/mol
• Exact Mass: 682.16
• IUPAC Name: 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CN(C(CO)(CO)C(N)=O)CCN21)c1c(F)cccc1Cl
• InChI: InChI=1S/C31H31ClF4N4O5S/c1-19(28-24(32)6-3-7-25(28)33)12-20-8-9-26-27(13-20)40(46(44,45)23-5-2-4-21(14-23)31(34,35)36)16-22-15-38(10-11-39(22)26)30(17-41,18-42)29(37)43/h2-9,12-14,22,41-42H,10-11,15-18H2,1H3,(H2,37,43)/b19-12+/t22-/m0/s1
• InChIKey: ANXZMWZRVSCKOF-PSXBWXLBSA-N
• XLogP: 3.97
• TPSA: 127.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.12
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The IUPAC name of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide (CID 155021344) is 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide.

What is the SMILES notation for 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The canonical SMILES for 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CN(C(CO)(CO)C(N)=O)CCN21)c1c(F)cccc1Cl.

What is the InChIKey of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The InChIKey is ANXZMWZRVSCKOF-PSXBWXLBSA-N. The full InChI is InChI=1S/C31H31ClF4N4O5S/c1-19(28-24(32)6-3-7-25(28)33)12-20-8-9-26-27(13-20)40(46(44,45)23-5-2-4-21(14-23)31(34,35)36)16-22-15-38(10-11-39(22)26)30(17-41,18-42)29(37)43/h2-9,12-14,22,41-42H,10-11,15-18H2,1H3,(H2,37,43)/b19-12+/t22-/m0/s1.

What are the key properties of 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide has a molecular weight of 683.12 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-3-hydroxy-2-(hydroxymethyl)propanamide is sourced from PubChem (CID 155021344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).