1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone

C27H29ClN2O4S — CID 4657643

About 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone

1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 4657643) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
• PubChem CID: 4657643
• Molecular Formula: C27H29ClN2O4S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.15
• IUPAC Name: 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(CC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccc4c(Cl)cccc4c2)C3)c1
• InChI: InChI=1S/C27H29ClN2O4S/c1-34-22-6-2-4-20(16-22)17-26(31)29-13-10-27(11-14-29)12-15-30(19-27)35(32,33)23-8-9-24-21(18-23)5-3-7-25(24)28/h2-9,16,18H,10-15,17,19H2,1H3
• InChIKey: DDUPIRVZAXPNJK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The IUPAC name of 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone (CID 4657643) is 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The canonical SMILES for 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccc4c(Cl)cccc4c2)C3)c1.

What is the InChIKey of 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The InChIKey is DDUPIRVZAXPNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-34-22-6-2-4-20(16-22)17-26(31)29-13-10-27(11-14-29)12-15-30(19-27)35(32,33)23-8-9-24-21(18-23)5-3-7-25(24)28/h2-9,16,18H,10-15,17,19H2,1H3.

What are the key properties of 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 513.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 4657643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).