2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C43H50N8O5S2 — CID 172717032

About 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 172717032) has the molecular formula C43H50N8O5S2 and a molecular weight of 823.06 g/mol. Its IUPAC name is 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 172717032
• Molecular Formula: C43H50N8O5S2
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.33
• IUPAC Name: 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C(=O)c2ccc(N3CCN(Cc4cccnc4-c4ccc(N(C)C)cc4)CC3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C43H50N8O5S2/c1-47(2)24-22-34(30-57-37-10-6-5-7-11-37)46-38-20-21-39(58(44,55)56)40(42(38)51(53)54)43(52)32-14-18-36(19-15-32)50-27-25-49(26-28-50)29-33-9-8-23-45-41(33)31-12-16-35(17-13-31)48(3)4/h5-21,23,34,46H,22,24-30H2,1-4H3,(H2,44,55,56)/t34-/m1/s1
• InChIKey: FZQGYQOZYZHTHT-UUWRZZSWSA-N
• XLogP: 6.45
• TPSA: 158.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	6.45
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 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 172717032) is 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)c(C(=O)c2ccc(N3CCN(Cc4cccnc4-c4ccc(N(C)C)cc4)CC3)cc2)c1[N+](=O)[O-].

What is the InChIKey of 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is FZQGYQOZYZHTHT-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H50N8O5S2/c1-47(2)24-22-34(30-57-37-10-6-5-7-11-37)46-38-20-21-39(58(44,55)56)40(42(38)51(53)54)43(52)32-14-18-36(19-15-32)50-27-25-49(26-28-50)29-33-9-8-23-45-41(33)31-12-16-35(17-13-31)48(3)4/h5-21,23,34,46H,22,24-30H2,1-4H3,(H2,44,55,56)/t34-/m1/s1.

What are the key properties of 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 823.06 g/mol, XLogP of 6.45, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]piperazin-1-yl]benzoyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 172717032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).