3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C48H55ClN8O5S2 — CID 170329380

About 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 170329380) has the molecular formula C48H55ClN8O5S2 and a molecular weight of 923.61 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 170329380
• Molecular Formula: C48H55ClN8O5S2
• Molecular Weight: 923.61 g/mol
• Exact Mass: 922.34
• IUPAC Name: 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCN(Cc4cc(CN5C[C@H]6C[C@@H]5CN6)ccc4-c4ccc(Cl)cc4)CC3)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C48H55ClN8O5S2/c1-53(2)20-19-39(33-63-43-9-4-3-5-10-43)51-46-18-16-44(28-47(46)57(59)60)64(61,62)52-48(58)36-7-6-8-41(26-36)55-23-21-54(22-24-55)31-37-25-34(30-56-32-40-27-42(56)29-50-40)11-17-45(37)35-12-14-38(49)15-13-35/h3-18,25-26,28,39-40,42,50-51H,19-24,27,29-33H2,1-2H3,(H,52,58)/t39-,40-,42-/m1/s1
• InChIKey: WJZHLLFBDHZCRS-KWIIHVIGSA-N
• XLogP: 7.43
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.61
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 170329380) is 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCN(Cc4cc(CN5C[C@H]6C[C@@H]5CN6)ccc4-c4ccc(Cl)cc4)CC3)c2)cc1[N+](=O)[O-].

What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is WJZHLLFBDHZCRS-KWIIHVIGSA-N. The full InChI is InChI=1S/C48H55ClN8O5S2/c1-53(2)20-19-39(33-63-43-9-4-3-5-10-43)51-46-18-16-44(28-47(46)57(59)60)64(61,62)52-48(58)36-7-6-8-41(26-36)55-23-21-54(22-24-55)31-37-25-34(30-56-32-40-27-42(56)29-50-40)11-17-45(37)35-12-14-38(49)15-13-35/h3-18,25-26,28,39-40,42,50-51H,19-24,27,29-33H2,1-2H3,(H,52,58)/t39-,40-,42-/m1/s1.

What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 923.61 g/mol, XLogP of 7.43, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(4-chlorophenyl)-5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 170329380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).