4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

C47H54ClN7O7S — CID 53261813

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (PubChem CID 53261813) has the molecular formula C47H54ClN7O7S and a molecular weight of 896.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 53261813
• Molecular Formula: C47H54ClN7O7S
• Molecular Weight: 896.51 g/mol
• Exact Mass: 895.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• SMILES: CN1CCC(O)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C47H54ClN7O7S/c1-46(2)17-15-33(39(29-46)32-7-9-34(48)10-8-32)30-53-23-25-54(26-24-53)35-11-13-38(44(27-35)62-43-6-4-5-40-37(43)16-20-49-40)45(56)51-63(60,61)36-12-14-41(42(28-36)55(58)59)50-31-47(57)18-21-52(3)22-19-47/h4-14,16,20,27-28,49-50,57H,15,17-19,21-26,29-31H2,1-3H3,(H,51,56)
• InChIKey: GBRQSEQIORQXID-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 173.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.51
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
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-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (CID 53261813) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is CN1CCC(O)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is GBRQSEQIORQXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN7O7S/c1-46(2)17-15-33(39(29-46)32-7-9-34(48)10-8-32)30-53-23-25-54(26-24-53)35-11-13-38(44(27-35)62-43-6-4-5-40-37(43)16-20-49-40)45(56)51-63(60,61)36-12-14-41(42(28-36)55(58)59)50-31-47(57)18-21-52(3)22-19-47/h4-14,16,20,27-28,49-50,57H,15,17-19,21-26,29-31H2,1-3H3,(H,51,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 896.51 g/mol, XLogP of 8.30, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 53261813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).