propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate

C32H35ClFN3O4S — CID 163435226

About propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate

propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate (PubChem CID 163435226) has the molecular formula C32H35ClFN3O4S and a molecular weight of 612.17 g/mol. Its IUPAC name is propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate
• PubChem CID: 163435226
• Molecular Formula: C32H35ClFN3O4S
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.20
• IUPAC Name: propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(CC(=O)OC(C)C)CCN21)c1c(F)cccc1Cl
• InChI: InChI=1S/C32H35ClFN3O4S/c1-21(2)41-31(38)20-35-13-14-36-25(18-35)19-37(42(39,40)26-8-5-7-22(3)15-26)30-17-24(11-12-29(30)36)16-23(4)32-27(33)9-6-10-28(32)34/h5-12,15-17,21,25H,13-14,18-20H2,1-4H3/b23-16+/t25-/m0/s1
• InChIKey: LTHAIGZGCJDYOS-ZMIGGIFCSA-N
• XLogP: 6.00
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate (CID 163435226) is propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate.

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

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

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

The InChIKey is LTHAIGZGCJDYOS-ZMIGGIFCSA-N. The full InChI is InChI=1S/C32H35ClFN3O4S/c1-21(2)41-31(38)20-35-13-14-36-25(18-35)19-37(42(39,40)26-8-5-7-22(3)15-26)30-17-24(11-12-29(30)36)16-23(4)32-27(33)9-6-10-28(32)34/h5-12,15-17,21,25H,13-14,18-20H2,1-4H3/b23-16+/t25-/m0/s1.

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

propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate has a molecular weight of 612.17 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate is sourced from PubChem (CID 163435226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).