7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one

C26H32N2O4S — CID 2690511

IUPAC7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1C
InChIInChI=1S/C26H32N2O4S/c1-16-7-8-23-22(14-24(29)32-25(23)19(16)4)15-27-9-11-28(12-10-27)33(30,31)26-20(5)17(2)13-18(3)21(26)6/h7-8,13-14H,9-12,15H2,1-6H3
InChIKeyUNSIZJMIYPMYNR-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.15
Rot. Bonds4

About 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one

7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 2690511) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID2690511
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1C
InChIInChI=1S/C26H32N2O4S/c1-16-7-8-23-22(14-24(29)32-25(23)19(16)4)15-27-9-11-28(12-10-27)33(30,31)26-20(5)17(2)13-18(3)21(26)6/h7-8,13-14H,9-12,15H2,1-6H3
InChIKeyUNSIZJMIYPMYNR-UHFFFAOYSA-N
XLogP4.15
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.15
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-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 2690511) is 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1C.
What is the InChIKey of 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is UNSIZJMIYPMYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-16-7-8-23-22(14-24(29)32-25(23)19(16)4)15-27-9-11-28(12-10-27)33(30,31)26-20(5)17(2)13-18(3)21(26)6/h7-8,13-14H,9-12,15H2,1-6H3.
What are the key properties of 7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one has a molecular weight of 468.62 g/mol, XLogP of 4.15, 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-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 2690511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).