1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone

C27H32N4O5S — CID 90947570

About 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone

1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 90947570) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone
• PubChem CID: 90947570
• Molecular Formula: C27H32N4O5S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone
• SMILES: Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(C(=O)Cc5ccccc5)CC4)NO3)CC2)cc1
• InChI: InChI=1S/C27H32N4O5S/c1-21-7-9-23(10-8-21)37(34,35)31-13-11-27(12-14-31)20-24(28-36-27)26(33)30-17-15-29(16-18-30)25(32)19-22-5-3-2-4-6-22/h2-10,20,28H,11-19H2,1H3
• InChIKey: HSVWNFADCPHCPG-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?

The IUPAC name of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone (CID 90947570) is 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone.

What is the SMILES notation for 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?

The canonical SMILES for 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(C(=O)Cc5ccccc5)CC4)NO3)CC2)cc1.

What is the InChIKey of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?

The InChIKey is HSVWNFADCPHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-21-7-9-23(10-8-21)37(34,35)31-13-11-27(12-14-31)20-24(28-36-27)26(33)30-17-15-29(16-18-30)25(32)19-22-5-3-2-4-6-22/h2-10,20,28H,11-19H2,1H3.

What are the key properties of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?

1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 524.64 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 90947570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).