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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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).