[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone

C27H34N4O4S — CID 91457252

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

[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone (PubChem CID 91457252) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
• PubChem CID: 91457252
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(C(C)c5ccccc5)CC4)NO3)CC2)cc1
• InChI: InChI=1S/C27H34N4O4S/c1-21-8-10-24(11-9-21)36(33,34)31-14-12-27(13-15-31)20-25(28-35-27)26(32)30-18-16-29(17-19-30)22(2)23-6-4-3-5-7-23/h3-11,20,22,28H,12-19H2,1-2H3
• InChIKey: LXCDHHRSHGXSNZ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone (CID 91457252) is [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)N4CCN(C(C)c5ccccc5)CC4)NO3)CC2)cc1.

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

The InChIKey is LXCDHHRSHGXSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-21-8-10-24(11-9-21)36(33,34)31-14-12-27(13-15-31)20-25(28-35-27)26(32)30-18-16-29(17-19-30)22(2)23-6-4-3-5-7-23/h3-11,20,22,28H,12-19H2,1-2H3.

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

[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 510.66 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91457252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).