2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C47H55ClN8O7S — CID 87316241

About 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87316241) has the molecular formula C47H55ClN8O7S and a molecular weight of 911.53 g/mol. Its IUPAC name is 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 87316241
• Molecular Formula: C47H55ClN8O7S
• Molecular Weight: 911.53 g/mol
• Exact Mass: 910.36
• IUPAC Name: 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: COC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]nc(N)c34)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C47H55ClN8O7S/c1-47(2)20-19-32(38(27-47)31-9-11-33(48)12-10-31)29-54-21-23-55(24-22-54)34-13-17-37(43(25-34)63-42-6-4-5-40-44(42)45(49)52-51-40)46(57)53-64(60,61)36-16-18-39(41(26-36)56(58)59)50-28-30-7-14-35(62-3)15-8-30/h4-6,9-13,16-18,25-26,30,35,50H,7-8,14-15,19-24,27-29H2,1-3H3,(H,53,57)(H3,49,51,52)
• InChIKey: KHFGIQSBPLIBAE-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 198.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.53
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
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-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 87316241) is 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is COC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]nc(N)c34)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is KHFGIQSBPLIBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClN8O7S/c1-47(2)20-19-32(38(27-47)31-9-11-33(48)12-10-31)29-54-21-23-55(24-22-54)34-13-17-37(43(25-34)63-42-6-4-5-40-44(42)45(49)52-51-40)46(57)53-64(60,61)36-16-18-39(41(26-36)56(58)59)50-28-30-7-14-35(62-3)15-8-30/h4-6,9-13,16-18,25-26,30,35,50H,7-8,14-15,19-24,27-29H2,1-3H3,(H,53,57)(H3,49,51,52).

What are the key properties of 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 911.53 g/mol, XLogP of 9.02, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-1H-indazol-4-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87316241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).