(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide

C47H51ClN6O6S2 — CID 69324405

About (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide

(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide (PubChem CID 69324405) has the molecular formula C47H51ClN6O6S2 and a molecular weight of 895.55 g/mol. Its IUPAC name is (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide.

Molecular Properties

• Compound Name: (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide
• PubChem CID: 69324405
• Molecular Formula: C47H51ClN6O6S2
• Molecular Weight: 895.55 g/mol
• Exact Mass: 894.30
• IUPAC Name: (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)CCC[C@H]1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
• InChI: InChI=1S/C47H51ClN6O6S2/c48-38-16-13-34(14-17-38)43-12-5-4-7-37(43)31-52-23-24-53-40(32-52)9-6-8-35-29-36(15-20-45(35)53)47(55)50-62(58,59)42-18-19-44(46(30-42)54(56)57)49-39(21-22-51-25-27-60-28-26-51)33-61-41-10-2-1-3-11-41/h1-5,7,10-20,29-30,39-40,49H,6,8-9,21-28,31-33H2,(H,50,55)/t39-,40+/m1/s1
• InChIKey: RQPCRFZGIRYCGZ-PVXQIPPMSA-N
• XLogP: 8.36
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.55
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
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 (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide?

The IUPAC name of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide (CID 69324405) is (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide.

What is the SMILES notation for (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide?

The canonical SMILES for (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)CCC[C@H]1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21.

What is the InChIKey of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide?

The InChIKey is RQPCRFZGIRYCGZ-PVXQIPPMSA-N. The full InChI is InChI=1S/C47H51ClN6O6S2/c48-38-16-13-34(14-17-38)43-12-5-4-7-37(43)31-52-23-24-53-40(32-52)9-6-8-35-29-36(15-20-45(35)53)47(55)50-62(58,59)42-18-19-44(46(30-42)54(56)57)49-39(21-22-51-25-27-60-28-26-51)33-61-41-10-2-1-3-11-41/h1-5,7,10-20,29-30,39-40,49H,6,8-9,21-28,31-33H2,(H,50,55)/t39-,40+/m1/s1.

What are the key properties of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide?

(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide has a molecular weight of 895.55 g/mol, XLogP of 8.36, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1]benzazepine-9-carboxamide is sourced from PubChem (CID 69324405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).