1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one

C25H24N2O4S — CID 38813999

IUPAC1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C25H24N2O4S/c28-24-16-21(25-22-9-5-4-8-20(22)10-11-23(25)31-24)17-26-12-14-27(15-13-26)32(29,30)18-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2
InChIKeyXNDMOMNIWJCSFD-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.59
Rot. Bonds5

About 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one

1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one (PubChem CID 38813999) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
PubChem CID38813999
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C25H24N2O4S/c28-24-16-21(25-22-9-5-4-8-20(22)10-11-23(25)31-24)17-26-12-14-27(15-13-26)32(29,30)18-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2
InChIKeyXNDMOMNIWJCSFD-UHFFFAOYSA-N
XLogP3.59
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
CID 8689958
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916
1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
CID 167765478
1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
CID 110020186
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509
(1-benzylsulfonylpiperidin-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 55686553
4-[(4-phenylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3784957
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
1-benzylsulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
CID 22208310
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one (CID 38813999) is 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one is O=c1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is XNDMOMNIWJCSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c28-24-16-21(25-22-9-5-4-8-20(22)10-11-23(25)31-24)17-26-12-14-27(15-13-26)32(29,30)18-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2.
What are the key properties of 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 448.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 38813999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).