1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone

C26H29N5O4S2 — CID 3671292

About 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone

1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 3671292) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
• PubChem CID: 3671292
• Molecular Formula: C26H29N5O4S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
• SMILES: COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)CSc4nccc(-c5ccccn5)n4)C3)CC2)c1
• InChI: InChI=1S/C26H29N5O4S2/c1-35-20-5-4-6-21(17-20)37(33,34)31-15-10-26(11-16-31)9-14-30(19-26)24(32)18-36-25-28-13-8-23(29-25)22-7-2-3-12-27-22/h2-8,12-13,17H,9-11,14-16,18-19H2,1H3
• InChIKey: XFLRWUFHZMJQAG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 105.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?

The IUPAC name of 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone (CID 3671292) is 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone.

What is the SMILES notation for 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?

The canonical SMILES for 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone is COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)CSc4nccc(-c5ccccn5)n4)C3)CC2)c1.

What is the InChIKey of 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?

The InChIKey is XFLRWUFHZMJQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-35-20-5-4-6-21(17-20)37(33,34)31-15-10-26(11-16-31)9-14-30(19-26)24(32)18-36-25-28-13-8-23(29-25)22-7-2-3-12-27-22/h2-8,12-13,17H,9-11,14-16,18-19H2,1H3.

What are the key properties of 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?

1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 539.68 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 3671292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).