4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C41H44ClN7O5S2 — CID 67069421

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

4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67069421) has the molecular formula C41H44ClN7O5S2 and a molecular weight of 814.43 g/mol. Its IUPAC name is 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67069421
• Molecular Formula: C41H44ClN7O5S2
• Molecular Weight: 814.43 g/mol
• Exact Mass: 813.25
• IUPAC Name: 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]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)c2ccc(N3CCN(Cc4ccncc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H44ClN7O5S2/c1-46(2)21-19-34(29-55-36-6-4-3-5-7-36)44-39-17-16-37(26-40(39)49(51)52)56(53,54)45-41(50)31-10-14-35(15-11-31)48-24-22-47(23-25-48)28-32-18-20-43-27-38(32)30-8-12-33(42)13-9-30/h3-18,20,26-27,34,44H,19,21-25,28-29H2,1-2H3,(H,45,50)/t34-/m1/s1
• InChIKey: AOWMWGRHMRLLBL-UUWRZZSWSA-N
• XLogP: 7.28
• TPSA: 141.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.43
LogP ≤ 5	7.28
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 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 67069421) is 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]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-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]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)c2ccc(N3CCN(Cc4ccncc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is AOWMWGRHMRLLBL-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H44ClN7O5S2/c1-46(2)21-19-34(29-55-36-6-4-3-5-7-36)44-39-17-16-37(26-40(39)49(51)52)56(53,54)45-41(50)31-10-14-35(15-11-31)48-24-22-47(23-25-48)28-32-18-20-43-27-38(32)30-8-12-33(42)13-9-30/h3-18,20,26-27,34,44H,19,21-25,28-29H2,1-2H3,(H,45,50)/t34-/m1/s1.

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

4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 814.43 g/mol, XLogP of 7.28, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(4-chlorophenyl)-4-pyridinyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67069421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).