3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide

C43H46ClN7O5S2 — CID 68808403

About 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide

3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide (PubChem CID 68808403) has the molecular formula C43H46ClN7O5S2 and a molecular weight of 840.47 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide
• PubChem CID: 68808403
• Molecular Formula: C43H46ClN7O5S2
• Molecular Weight: 840.47 g/mol
• Exact Mass: 839.27
• IUPAC Name: 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)NCC2CN(Cc4cccc(-c5ccc(Cl)cc5)c4)CCN32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H46ClN7O5S2/c1-48(2)20-19-35(29-57-37-9-4-3-5-10-37)46-39-17-16-38(25-42(39)51(53)54)58(55,56)47-43(52)33-13-18-41-40(24-33)45-26-36-28-49(21-22-50(36)41)27-30-7-6-8-32(23-30)31-11-14-34(44)15-12-31/h3-18,23-25,35-36,45-46H,19-22,26-29H2,1-2H3,(H,47,52)/t35-,36?/m1/s1
• InChIKey: XTHAISZDNAJIAT-RERZGLEZSA-N
• XLogP: 7.67
• TPSA: 140.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.47
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide?

The IUPAC name of 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide (CID 68808403) is 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide.

What is the SMILES notation for 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide?

The canonical SMILES for 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)NCC2CN(Cc4cccc(-c5ccc(Cl)cc5)c4)CCN32)cc1[N+](=O)[O-].

What is the InChIKey of 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide?

The InChIKey is XTHAISZDNAJIAT-RERZGLEZSA-N. The full InChI is InChI=1S/C43H46ClN7O5S2/c1-48(2)20-19-35(29-57-37-9-4-3-5-10-37)46-39-17-16-38(25-42(39)51(53)54)58(55,56)47-43(52)33-13-18-41-40(24-33)45-26-36-28-49(21-22-50(36)41)27-30-7-6-8-32(23-30)31-11-14-34(44)15-12-31/h3-18,23-25,35-36,45-46H,19-22,26-29H2,1-2H3,(H,47,52)/t35-,36?/m1/s1.

What are the key properties of 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide?

3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide has a molecular weight of 840.47 g/mol, XLogP of 7.67, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 68808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).