4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one

C24H28N2O4S — CID 55351314

IUPAC4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C24H28N2O4S/c1-4-19-6-7-21-20(15-24(27)30-22(21)14-19)16-25-9-11-26(12-10-25)31(28,29)23-8-5-17(2)13-18(23)3/h5-8,13-15H,4,9-12,16H2,1-3H3
InChIKeyPHHRTKTWNHVMOY-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.48
Rot. Bonds5

About 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one

4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one (PubChem CID 55351314) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
PubChem CID55351314
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C24H28N2O4S/c1-4-19-6-7-21-20(15-24(27)30-22(21)14-19)16-25-9-11-26(12-10-25)31(28,29)23-8-5-17(2)13-18(23)3/h5-8,13-15H,4,9-12,16H2,1-3H3
InChIKeyPHHRTKTWNHVMOY-UHFFFAOYSA-N
XLogP3.48
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 42102557
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
CID 30668836
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251023
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one (CID 55351314) is 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one is CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one?
The InChIKey is PHHRTKTWNHVMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-4-19-6-7-21-20(15-24(27)30-22(21)14-19)16-25-9-11-26(12-10-25)31(28,29)23-8-5-17(2)13-18(23)3/h5-8,13-15H,4,9-12,16H2,1-3H3.
What are the key properties of 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one?
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one has a molecular weight of 440.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 55351314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).