4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C46H51ClN6O5S2 — CID 67069513

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67069513) has the molecular formula C46H51ClN6O5S2 and a molecular weight of 867.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67069513
• Molecular Formula: C46H51ClN6O5S2
• Molecular Weight: 867.54 g/mol
• Exact Mass: 866.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: C[C@H]1CC[C@H](C)N1CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C46H51ClN6O5S2/c1-33-12-13-34(2)52(33)25-24-39(32-59-41-9-4-3-5-10-41)48-44-23-22-42(30-45(44)53(55)56)60(57,58)49-46(54)36-16-20-40(21-17-36)51-28-26-50(27-29-51)31-37-8-6-7-11-43(37)35-14-18-38(47)19-15-35/h3-11,14-23,30,33-34,39,48H,12-13,24-29,31-32H2,1-2H3,(H,49,54)/t33-,34-,39+/m0/s1
• InChIKey: SMNJFEYTAXVYRY-XWCRKRNLSA-N
• XLogP: 9.19
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.54
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 67069513) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-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)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is C[C@H]1CC[C@H](C)N1CC[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)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is SMNJFEYTAXVYRY-XWCRKRNLSA-N. The full InChI is InChI=1S/C46H51ClN6O5S2/c1-33-12-13-34(2)52(33)25-24-39(32-59-41-9-4-3-5-10-41)48-44-23-22-42(30-45(44)53(55)56)60(57,58)49-46(54)36-16-20-40(21-17-36)51-28-26-50(27-29-51)31-37-8-6-7-11-43(37)35-14-18-38(47)19-15-35/h3-11,14-23,30,33-34,39,48H,12-13,24-29,31-32H2,1-2H3,(H,49,54)/t33-,34-,39+/m0/s1.

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 867.54 g/mol, XLogP of 9.19, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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)-4-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67069513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).