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

C26H31N5O3S — CID 3741679

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

1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone (PubChem CID 3741679) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
• PubChem CID: 3741679
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
• SMILES: Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)Cn4ccc(-c5ccncc5)n4)C3)CC2)c1
• InChI: InChI=1S/C26H31N5O3S/c1-20-3-4-21(2)24(17-20)35(33,34)31-15-9-26(10-16-31)8-14-29(19-26)25(32)18-30-13-7-23(28-30)22-5-11-27-12-6-22/h3-7,11-13,17H,8-10,14-16,18-19H2,1-2H3
• InChIKey: ZAIGSUGELXCILZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone (CID 3741679) is 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone.

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

The canonical SMILES for 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)Cn4ccc(-c5ccncc5)n4)C3)CC2)c1.

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

The InChIKey is ZAIGSUGELXCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-20-3-4-21(2)24(17-20)35(33,34)31-15-9-26(10-16-31)8-14-29(19-26)25(32)18-30-13-7-23(28-30)22-5-11-27-12-6-22/h3-7,11-13,17H,8-10,14-16,18-19H2,1-2H3.

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

1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone has a molecular weight of 493.63 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone is sourced from PubChem (CID 3741679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).