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

C22H21F3N2O5S — CID 32732088

IUPAC7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc(=O)oc12
InChIInChI=1S/C22H21F3N2O5S/c1-14-19(28)7-6-18-15(12-20(29)32-21(14)18)13-26-8-10-27(11-9-26)33(30,31)17-4-2-16(3-5-17)22(23,24)25/h2-7,12,28H,8-11,13H2,1H3
InChIKeyKUBADRLURBILGB-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.33
Rot. Bonds4

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

7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 32732088) has the molecular formula C22H21F3N2O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID32732088
Molecular FormulaC22H21F3N2O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Name7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc(=O)oc12
InChIInChI=1S/C22H21F3N2O5S/c1-14-19(28)7-6-18-15(12-20(29)32-21(14)18)13-26-8-10-27(11-9-26)33(30,31)17-4-2-16(3-5-17)22(23,24)25/h2-7,12,28H,8-11,13H2,1H3
InChIKeyKUBADRLURBILGB-UHFFFAOYSA-N
XLogP3.33
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.33
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-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 27202698
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 3101522
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
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-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
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 32732088) is 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one is Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is KUBADRLURBILGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5S/c1-14-19(28)7-6-18-15(12-20(29)32-21(14)18)13-26-8-10-27(11-9-26)33(30,31)17-4-2-16(3-5-17)22(23,24)25/h2-7,12,28H,8-11,13H2,1H3.
What are the key properties of 7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one has a molecular weight of 482.48 g/mol, XLogP of 3.33, 4 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-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 32732088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).