(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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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

C118H124Cl4F4N14O15S5 — CID 163435222

About (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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

(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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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 163435222) has the molecular formula C118H124Cl4F4N14O15S5 and a molecular weight of 2356.51 g/mol. Its IUPAC name is (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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.

Molecular Properties

• Compound Name: (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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: 163435222
• Molecular Formula: C118H124Cl4F4N14O15S5
• Molecular Weight: 2356.51 g/mol
• Exact Mass: 2352.67
• IUPAC Name: (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(C(N)=O)CCN21)c1c(F)cccc1Cl.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.C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(S(N)(=O)=O)CCN21)c1c(F)cccc1Cl.CCOC(=O)CN1CCN2c3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3cccc(C)c3)C[C@@H]2C1
• InChI: InChI=1S/C32H35ClFN3O4S.C31H33ClFN3O4S.C28H28ClFN4O3S.C27H28ClFN4O4S2/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;1-4-40-30(37)20-34-13-14-35-24(18-34)19-36(41(38,39)25-8-5-7-21(2)15-25)29-17-23(11-12-28(29)35)16-22(3)31-26(32)9-6-10-27(31)33;1-18-5-3-6-22(13-18)38(36,37)34-17-21-16-32(28(31)35)11-12-33(21)25-10-9-20(15-26(25)34)14-19(2)27-23(29)7-4-8-24(27)30;1-18-5-3-6-22(13-18)38(34,35)33-17-21-16-31(39(30,36)37)11-12-32(21)25-10-9-20(15-26(25)33)14-19(2)27-23(28)7-4-8-24(27)29/h5-12,15-17,21,25H,13-14,18-20H2,1-4H3;5-12,15-17,24H,4,13-14,18-20H2,1-3H3;3-10,13-15,21H,11-12,16-17H2,1-2H3,(H2,31,35);3-10,13-15,21H,11-12,16-17H2,1-2H3,(H2,30,36,37)/b23-16+;22-16+;2*19-14+/t25-;24-;2*21-/m0000/s1
• InChIKey: ATXPOZFLJYHTKG-VVIAQWSHSA-N
• XLogP: 20.99
• TPSA: 331.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.51
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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?

The IUPAC name of (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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 (CID 163435222) is (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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.

What is the SMILES notation for (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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?

The canonical SMILES for (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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 is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(C(N)=O)CCN21)c1c(F)cccc1Cl.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.C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@@H]1CN(S(N)(=O)=O)CCN21)c1c(F)cccc1Cl.CCOC(=O)CN1CCN2c3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3cccc(C)c3)C[C@@H]2C1.

What is the InChIKey of (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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?

The InChIKey is ATXPOZFLJYHTKG-VVIAQWSHSA-N. The full InChI is InChI=1S/C32H35ClFN3O4S.C31H33ClFN3O4S.C28H28ClFN4O3S.C27H28ClFN4O4S2/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;1-4-40-30(37)20-34-13-14-35-24(18-34)19-36(41(38,39)25-8-5-7-21(2)15-25)29-17-23(11-12-28(29)35)16-22(3)31-26(32)9-6-10-27(31)33;1-18-5-3-6-22(13-18)38(36,37)34-17-21-16-32(28(31)35)11-12-33(21)25-10-9-20(15-26(25)34)14-19(2)27-23(29)7-4-8-24(27)30;1-18-5-3-6-22(13-18)38(34,35)33-17-21-16-31(39(30,36)37)11-12-32(21)25-10-9-20(15-26(25)33)14-19(2)27-23(28)7-4-8-24(27)29/h5-12,15-17,21,25H,13-14,18-20H2,1-4H3;5-12,15-17,24H,4,13-14,18-20H2,1-3H3;3-10,13-15,21H,11-12,16-17H2,1-2H3,(H2,31,35);3-10,13-15,21H,11-12,16-17H2,1-2H3,(H2,30,36,37)/b23-16+;22-16+;2*19-14+/t25-;24-;2*21-/m0000/s1.

What are the key properties of (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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?

(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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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 2356.51 g/mol, XLogP of 20.99, 23 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (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]quinoxaline-3-carboxamide;(4aR)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide;ethyl 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 is sourced from PubChem (CID 163435222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).