(4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone

C27H35ClN2O4S — CID 69430170

About (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone

(4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone (PubChem CID 69430170) has the molecular formula C27H35ClN2O4S and a molecular weight of 519.11 g/mol. Its IUPAC name is (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
• PubChem CID: 69430170
• Molecular Formula: C27H35ClN2O4S
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.20
• IUPAC Name: (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
• SMILES: CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1S(C)(=O)=O)C2
• InChI: InChI=1S/C27H35ClN2O4S/c1-20(2)18-34-24-7-5-4-6-21(24)17-29-13-10-27(11-14-29)12-15-30(19-27)26(31)23-9-8-22(28)16-25(23)35(3,32)33/h4-9,16,20H,10-15,17-19H2,1-3H3
• InChIKey: JNOFKHJLCGOFGT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?

The IUPAC name of (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone (CID 69430170) is (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone.

What is the SMILES notation for (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?

The canonical SMILES for (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1S(C)(=O)=O)C2.

What is the InChIKey of (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?

The InChIKey is JNOFKHJLCGOFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O4S/c1-20(2)18-34-24-7-5-4-6-21(24)17-29-13-10-27(11-14-29)12-15-30(19-27)26(31)23-9-8-22(28)16-25(23)35(3,32)33/h4-9,16,20H,10-15,17-19H2,1-3H3.

What are the key properties of (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?

(4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone has a molecular weight of 519.11 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2-methylsulfonylphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 69430170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).