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

C26H32N2O4S — CID 2486944

IUPAC6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c2cc1C
InChIInChI=1S/C26H32N2O4S/c1-16-12-23-22(14-25(29)32-24(23)13-17(16)2)15-27-7-9-28(10-8-27)33(30,31)26-20(5)18(3)11-19(4)21(26)6/h11-14H,7-10,15H2,1-6H3
InChIKeyUMTIXPCKDYKOIU-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.15
Rot. Bonds4

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

6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 2486944) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID2486944
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c2cc1C
InChIInChI=1S/C26H32N2O4S/c1-16-12-23-22(14-25(29)32-24(23)13-17(16)2)15-27-7-9-28(10-8-27)33(30,31)26-20(5)18(3)11-19(4)21(26)6/h11-14H,7-10,15H2,1-6H3
InChIKeyUMTIXPCKDYKOIU-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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Related Compounds

7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 2486944) is 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is UMTIXPCKDYKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-16-12-23-22(14-25(29)32-24(23)13-17(16)2)15-27-7-9-28(10-8-27)33(30,31)26-20(5)18(3)11-19(4)21(26)6/h11-14H,7-10,15H2,1-6H3.
What are the key properties of 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
6,7-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 6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 2486944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).