4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

C28H34N4O4S — CID 134522166

IUPAC4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C28H34N4O4S/c1-22-2-6-24(7-3-22)31-18-16-30(17-19-31)13-10-25-20-28(27(33)36-25)11-14-32(15-12-28)37(34,35)26-8-4-23(21-29)5-9-26/h2-9,25H,10-20H2,1H3
InChIKeyYGVIWPLRWDFSOY-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.17
Rot. Bonds6

About 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (PubChem CID 134522166) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
PubChem CID134522166
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C28H34N4O4S/c1-22-2-6-24(7-3-22)31-18-16-30(17-19-31)13-10-25-20-28(27(33)36-25)11-14-32(15-12-28)37(34,35)26-8-4-23(21-29)5-9-26/h2-9,25H,10-20H2,1H3
InChIKeyYGVIWPLRWDFSOY-UHFFFAOYSA-N
XLogP3.17
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (CID 134522166) is 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is Cc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The InChIKey is YGVIWPLRWDFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-22-2-6-24(7-3-22)31-18-16-30(17-19-31)13-10-25-20-28(27(33)36-25)11-14-32(15-12-28)37(34,35)26-8-4-23(21-29)5-9-26/h2-9,25H,10-20H2,1H3.
What are the key properties of 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile has a molecular weight of 522.67 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 134522166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).