7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one

C23H24N2O4S — CID 2569660

IUPAC7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O4S/c1-18-7-8-21-20(16-23(26)29-22(21)15-18)17-24-10-12-25(13-11-24)30(27,28)14-9-19-5-3-2-4-6-19/h2-9,14-16H,10-13,17H2,1H3/b14-9+
InChIKeyLGNBOCWUWJWZQI-NTEUORMPSA-N
MW424.52 g/mol
LogP3.22
Rot. Bonds5

About 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one

7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 2569660) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID2569660
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O4S/c1-18-7-8-21-20(16-23(26)29-22(21)15-18)17-24-10-12-25(13-11-24)30(27,28)14-9-19-5-3-2-4-6-19/h2-9,14-16H,10-13,17H2,1H3/b14-9+
InChIKeyLGNBOCWUWJWZQI-NTEUORMPSA-N
XLogP3.22
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 2569660) is 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one is Cc1ccc2c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is LGNBOCWUWJWZQI-NTEUORMPSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-18-7-8-21-20(16-23(26)29-22(21)15-18)17-24-10-12-25(13-11-24)30(27,28)14-9-19-5-3-2-4-6-19/h2-9,14-16H,10-13,17H2,1H3/b14-9+.
What are the key properties of 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one has a molecular weight of 424.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 2569660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).