2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C46H64N6O6S — CID 168755507

About 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168755507) has the molecular formula C46H64N6O6S and a molecular weight of 829.12 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168755507
• Molecular Formula: C46H64N6O6S
• Molecular Weight: 829.12 g/mol
• Exact Mass: 828.46
• IUPAC Name: 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)CN1CCN(C2CC3(CCN(c4ccc(C(N)=O)c(S(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c4)CC3)C2)C(c2ccccc2C(C)C)C1
• InChI: InChI=1S/C46H64N6O6S/c1-31(2)29-49-22-23-51(42(30-49)38-9-7-6-8-37(38)32(3)4)35-26-46(27-35)18-20-50(21-19-46)34-10-12-39(44(47)53)43(24-34)59(57,58)36-11-13-40(41(25-36)52(55)56)48-28-33-14-16-45(5,54)17-15-33/h6-13,24-25,31-33,35,42,48,54H,14-23,26-30H2,1-5H3,(H2,47,53)
• InChIKey: NANACZYYOCDROO-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 162.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.12
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168755507) is 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)CN1CCN(C2CC3(CCN(c4ccc(C(N)=O)c(S(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c4)CC3)C2)C(c2ccccc2C(C)C)C1.

What is the InChIKey of 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is NANACZYYOCDROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N6O6S/c1-31(2)29-49-22-23-51(42(30-49)38-9-7-6-8-37(38)32(3)4)35-26-46(27-35)18-20-50(21-19-46)34-10-12-39(44(47)53)43(24-34)59(57,58)36-11-13-40(41(25-36)52(55)56)48-28-33-14-16-45(5,54)17-15-33/h6-13,24-25,31-33,35,42,48,54H,14-23,26-30H2,1-5H3,(H2,47,53).

What are the key properties of 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 829.12 g/mol, XLogP of 7.77, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[4-(2-methylpropyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168755507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).