7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one

C24H28N2O5S — CID 27202698

IUPAC7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc12
InChIInChI=1S/C24H28N2O5S/c1-16(2)18-4-6-20(7-5-18)32(29,30)26-12-10-25(11-13-26)15-19-14-23(28)31-24-17(3)22(27)9-8-21(19)24/h4-9,14,16,27H,10-13,15H2,1-3H3
InChIKeyIRKLTLRQTKBKCM-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.44
Rot. Bonds5

About 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one

7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 27202698) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID27202698
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc12
InChIInChI=1S/C24H28N2O5S/c1-16(2)18-4-6-20(7-5-18)32(29,30)26-12-10-25(11-13-26)15-19-14-23(28)31-24-17(3)22(27)9-8-21(19)24/h4-9,14,16,27H,10-13,15H2,1-3H3
InChIKeyIRKLTLRQTKBKCM-UHFFFAOYSA-N
XLogP3.44
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 32732088
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
3-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 30142306
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 27202698) is 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is IRKLTLRQTKBKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-16(2)18-4-6-20(7-5-18)32(29,30)26-12-10-25(11-13-26)15-19-14-23(28)31-24-17(3)22(27)9-8-21(19)24/h4-9,14,16,27H,10-13,15H2,1-3H3.
What are the key properties of 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one has a molecular weight of 456.56 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 27202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).