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

C23H23F3N2O4S — CID 2656096

IUPAC7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1C
InChIInChI=1S/C23H23F3N2O4S/c1-15-7-8-18-17(13-21(29)32-22(18)16(15)2)14-27-9-11-28(12-10-27)33(30,31)20-6-4-3-5-19(20)23(24,25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXGZBRGSPNUIQKE-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.94
Rot. Bonds4

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

7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 2656096) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID2656096
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1C
InChIInChI=1S/C23H23F3N2O4S/c1-15-7-8-18-17(13-21(29)32-22(18)16(15)2)14-27-9-11-28(12-10-27)33(30,31)20-6-4-3-5-19(20)23(24,25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXGZBRGSPNUIQKE-UHFFFAOYSA-N
XLogP3.94
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.94
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 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 2656096) is 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one is Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is XGZBRGSPNUIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-15-7-8-18-17(13-21(29)32-22(18)16(15)2)14-27-9-11-28(12-10-27)33(30,31)20-6-4-3-5-19(20)23(24,25)26/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one?
7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one has a molecular weight of 480.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 2656096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).