2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide

C29H33F3N4O5S — CID 176896832

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide (PubChem CID 176896832) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
• PubChem CID: 176896832
• Molecular Formula: C29H33F3N4O5S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.21
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
• SMILES: O=C(Nc1cc(F)c2c(c1)C1(CCC(F)(F)CC1)C(=O)N2)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C29H33F3N4O5S/c30-22-16-19(15-21-24(22)34-26(39)28(21)5-7-29(31,32)8-6-28)33-25(38)20-2-1-18(35-42(40,41)14-13-37)17-23(20)36-11-9-27(3-4-27)10-12-36/h1-2,15-17,35,37H,3-14H2,(H,33,38)(H,34,39)
• InChIKey: HYJJDDBQKDYATN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide (CID 176896832) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide is O=C(Nc1cc(F)c2c(c1)C1(CCC(F)(F)CC1)C(=O)N2)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?

The InChIKey is HYJJDDBQKDYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5S/c30-22-16-19(15-21-24(22)34-26(39)28(21)5-7-29(31,32)8-6-28)33-25(38)20-2-1-18(35-42(40,41)14-13-37)17-23(20)36-11-9-27(3-4-27)10-12-36/h1-2,15-17,35,37H,3-14H2,(H,33,38)(H,34,39).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide has a molecular weight of 606.67 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(4',4',7-trifluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide is sourced from PubChem (CID 176896832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).