4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

C43H44ClN7O6S — CID 67227736

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (PubChem CID 67227736) has the molecular formula C43H44ClN7O6S and a molecular weight of 822.39 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 67227736
• Molecular Formula: C43H44ClN7O6S
• Molecular Weight: 822.39 g/mol
• Exact Mass: 821.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• SMILES: CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc3[nH]ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H44ClN7O6S/c1-48(2)22-6-20-45-39-18-16-34(28-40(39)51(53)54)58(55,56)47-43(52)37-17-15-33(27-42(37)57-41-10-5-9-38-36(41)19-21-46-38)50-25-23-49(24-26-50)29-31-7-3-4-8-35(31)30-11-13-32(44)14-12-30/h3-5,7-19,21,27-28,45-46H,6,20,22-26,29H2,1-2H3,(H,47,52)
• InChIKey: QMTNYDPEIMSBMG-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.39
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (CID 67227736) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc3[nH]ccc23)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is QMTNYDPEIMSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN7O6S/c1-48(2)22-6-20-45-39-18-16-34(28-40(39)51(53)54)58(55,56)47-43(52)37-17-15-33(27-42(37)57-41-10-5-9-38-36(41)19-21-46-38)50-25-23-49(24-26-50)29-31-7-3-4-8-35(31)30-11-13-32(44)14-12-30/h3-5,7-19,21,27-28,45-46H,6,20,22-26,29H2,1-2H3,(H,47,52).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 822.39 g/mol, XLogP of 7.99, 15 rotatable bonds, 3 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-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 67227736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).