formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one

C27H35N3O7S — CID 24748806

IUPACformic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1.O=CO
InChIInChI=1S/C26H33N3O5S.CH2O2/c1-35(32,33)24-8-5-7-21(19-24)26(31)28-16-17-29(25(30)20-28)22-9-11-23(12-10-22)34-18-6-15-27-13-3-2-4-14-27;2-1-3/h5,7-12,19H,2-4,6,13-18,20H2,1H3;1H,(H,2,3)
InChIKeyDIQMIXLXBUWZKA-UHFFFAOYSA-N
MW545.66 g/mol
LogP2.53
Rot. Bonds8

About formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one

formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one (PubChem CID 24748806) has the molecular formula C27H35N3O7S and a molecular weight of 545.66 g/mol. Its IUPAC name is formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one.

Molecular Properties

Compound Nameformic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
PubChem CID24748806
Molecular FormulaC27H35N3O7S
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Nameformic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1.O=CO
InChIInChI=1S/C26H33N3O5S.CH2O2/c1-35(32,33)24-8-5-7-21(19-24)26(31)28-16-17-29(25(30)20-28)22-9-11-23(12-10-22)34-18-6-15-27-13-3-2-4-14-27;2-1-3/h5,7-12,19H,2-4,6,13-18,20H2,1H3;1H,(H,2,3)
InChIKeyDIQMIXLXBUWZKA-UHFFFAOYSA-N
XLogP2.53
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
The IUPAC name of formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one (CID 24748806) is formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one.
What is the SMILES notation for formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
The canonical SMILES for formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one is CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1.O=CO.
What is the InChIKey of formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
The InChIKey is DIQMIXLXBUWZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S.CH2O2/c1-35(32,33)24-8-5-7-21(19-24)26(31)28-16-17-29(25(30)20-28)22-9-11-23(12-10-22)34-18-6-15-27-13-3-2-4-14-27;2-1-3/h5,7-12,19H,2-4,6,13-18,20H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one?
formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one has a molecular weight of 545.66 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 24748806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).