(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone

C28H36N4O4S — CID 91510476

About (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone

(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone (PubChem CID 91510476) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
• PubChem CID: 91510476
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
• SMILES: O=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1
• InChI: InChI=1S/C28H36N4O4S/c33-27(31-20-18-30(19-21-31)15-7-12-24-8-3-1-4-9-24)26-22-28(36-29-26)13-16-32(17-14-28)37(34,35)23-25-10-5-2-6-11-25/h1-6,8-11,22,29H,7,12-21,23H2
• InChIKey: SWQKOEPYFOZCPS-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

The IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone (CID 91510476) is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1.

What is the InChIKey of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

The InChIKey is SWQKOEPYFOZCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c33-27(31-20-18-30(19-21-31)15-7-12-24-8-3-1-4-9-24)26-22-28(36-29-26)13-16-32(17-14-28)37(34,35)23-25-10-5-2-6-11-25/h1-6,8-11,22,29H,7,12-21,23H2.

What are the key properties of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone?

(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone has a molecular weight of 524.69 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91510476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).