4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C46H55N7O6S2 — CID 68706413

About 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 68706413) has the molecular formula C46H55N7O6S2 and a molecular weight of 866.12 g/mol. Its IUPAC name is 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 68706413
• Molecular Formula: C46H55N7O6S2
• Molecular Weight: 866.12 g/mol
• Exact Mass: 865.37
• IUPAC Name: 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN(C)CCOc1ccc(-c2ccccc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1
• InChI: InChI=1S/C46H55N7O6S2/c1-49(2)24-23-38(34-60-41-13-9-6-10-14-41)47-44-22-20-42(32-45(44)53(55)56)61(57,58)48-46(54)36-15-17-39(18-16-36)52-27-25-51(26-28-52)33-37-31-40(59-30-29-50(3)4)19-21-43(37)35-11-7-5-8-12-35/h5-22,31-32,38,47H,23-30,33-34H2,1-4H3,(H,48,54)/t38-/m1/s1
• InChIKey: ONUPYFPVIGFCLK-KXQOOQHDSA-N
• XLogP: 7.17
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.12
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
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 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 68706413) is 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CCOc1ccc(-c2ccccc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)c1.

What is the InChIKey of 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is ONUPYFPVIGFCLK-KXQOOQHDSA-N. The full InChI is InChI=1S/C46H55N7O6S2/c1-49(2)24-23-38(34-60-41-13-9-6-10-14-41)47-44-22-20-42(32-45(44)53(55)56)61(57,58)48-46(54)36-15-17-39(18-16-36)52-27-25-51(26-28-52)33-37-31-40(59-30-29-50(3)4)19-21-43(37)35-11-7-5-8-12-35/h5-22,31-32,38,47H,23-30,33-34H2,1-4H3,(H,48,54)/t38-/m1/s1.

What are the key properties of 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 866.12 g/mol, XLogP of 7.17, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[2-(dimethylamino)ethoxy]-2-phenylphenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 68706413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).