2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C44H62N8O8S2 — CID 177108394

About 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 177108394) has the molecular formula C44H62N8O8S2 and a molecular weight of 895.16 g/mol. Its IUPAC name is 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 177108394
• Molecular Formula: C44H62N8O8S2
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.41
• IUPAC Name: 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CNS(=O)(=O)CCN1CCN(C2CC3(CCN(c4ccc(C(N)=O)c(S(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1
• InChI: InChI=1S/C44H62N8O8S2/c1-30(2)35-7-5-6-8-36(35)39-29-49(21-22-61(57,58)46-4)19-20-51(39)33-25-44(26-33)15-17-50(18-16-44)32-9-10-37(41(45)53)40(23-32)62(59,60)34-24-38(52(55)56)42(48-28-34)47-27-31-11-13-43(3,54)14-12-31/h5-10,23-24,28,30-31,33,39,46,54H,11-22,25-27,29H2,1-4H3,(H2,45,53)(H,47,48)/t31?,39-,43?/m0/s1
• InChIKey: OSAKPBKOSSPHIK-FOGNMGJQSA-N
• XLogP: 5.06
• TPSA: 221.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 177108394) is 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CNS(=O)(=O)CCN1CCN(C2CC3(CCN(c4ccc(C(N)=O)c(S(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1.

What is the InChIKey of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is OSAKPBKOSSPHIK-FOGNMGJQSA-N. The full InChI is InChI=1S/C44H62N8O8S2/c1-30(2)35-7-5-6-8-36(35)39-29-49(21-22-61(57,58)46-4)19-20-51(39)33-25-44(26-33)15-17-50(18-16-44)32-9-10-37(41(45)53)40(23-32)62(59,60)34-24-38(52(55)56)42(48-28-34)47-27-31-11-13-43(3,54)14-12-31/h5-10,23-24,28,30-31,33,39,46,54H,11-22,25-27,29H2,1-4H3,(H2,45,53)(H,47,48)/t31?,39-,43?/m0/s1.

What are the key properties of 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 895.16 g/mol, XLogP of 5.06, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-[2-(methylsulfamoyl)ethyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 177108394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).