1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone

C25H31ClN2O4S — CID 3312012

About 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone

1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 3312012) has the molecular formula C25H31ClN2O4S and a molecular weight of 491.05 g/mol. Its IUPAC name is 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
• PubChem CID: 3312012
• Molecular Formula: C25H31ClN2O4S
• Molecular Weight: 491.05 g/mol
• Exact Mass: 490.17
• IUPAC Name: 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(CC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C3)c1
• InChI: InChI=1S/C25H31ClN2O4S/c1-18-14-23(19(2)13-22(18)26)33(30,31)28-12-9-25(17-28)7-10-27(11-8-25)24(29)16-20-5-4-6-21(15-20)32-3/h4-6,13-15H,7-12,16-17H2,1-3H3
• InChIKey: QLDLILGMNXYTEH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.05
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The IUPAC name of 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone (CID 3312012) is 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The canonical SMILES for 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C3)c1.

What is the InChIKey of 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The InChIKey is QLDLILGMNXYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4S/c1-18-14-23(19(2)13-22(18)26)33(30,31)28-12-9-25(17-28)7-10-27(11-8-25)24(29)16-20-5-4-6-21(15-20)32-3/h4-6,13-15H,7-12,16-17H2,1-3H3.

What are the key properties of 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 491.05 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 3312012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).