4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C43H47ClN6O6S2 — CID 54575125

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 54575125) has the molecular formula C43H47ClN6O6S2 and a molecular weight of 843.47 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 54575125
• Molecular Formula: C43H47ClN6O6S2
• Molecular Weight: 843.47 g/mol
• Exact Mass: 842.27
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN(C)CCOC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H47ClN6O6S2/c1-47(2)26-27-56-30-36(31-57-38-9-4-3-5-10-38)45-41-21-20-39(28-42(41)50(52)53)58(54,55)46-43(51)33-14-18-37(19-15-33)49-24-22-48(23-25-49)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-21,28,36,45H,22-27,29-31H2,1-2H3,(H,46,51)/t36-/m1/s1
• InChIKey: RQCQCMDMOFDYMS-PSXMRANNSA-N
• XLogP: 7.51
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.47
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 54575125) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CCOC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is RQCQCMDMOFDYMS-PSXMRANNSA-N. The full InChI is InChI=1S/C43H47ClN6O6S2/c1-47(2)26-27-56-30-36(31-57-38-9-4-3-5-10-38)45-41-21-20-39(28-42(41)50(52)53)58(54,55)46-43(51)33-14-18-37(19-15-33)49-24-22-48(23-25-49)29-34-8-6-7-11-40(34)32-12-16-35(44)17-13-32/h3-21,28,36,45H,22-27,29-31H2,1-2H3,(H,46,51)/t36-/m1/s1.

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 843.47 g/mol, XLogP of 7.51, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 54575125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).