1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

C21H24N2O5S — CID 6493498

IUPAC1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-14-10-15(2)20(16(3)11-14)29(25,26)23-8-6-22(7-9-23)21(24)17-4-5-18-19(12-17)28-13-27-18/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyWXQMBXSZDJKOOJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.49
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 6493498) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID6493498
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C21H24N2O5S/c1-14-10-15(2)20(16(3)11-14)29(25,26)23-8-6-22(7-9-23)21(24)17-4-5-18-19(12-17)28-13-27-18/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyWXQMBXSZDJKOOJ-UHFFFAOYSA-N
XLogP2.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 10005080
4-(1,3-Benzodioxole-5-carbonyl)piperazine-1-carbaldehyde
CID 892390
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
4-(1,3-benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinesulfonamide
CID 6493503
(3,4-Dimethoxyphenyl){4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}methanone
CID 1262772
N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11398832
2-[2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-2-oxo-ethyl]-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
CID 649506
Benzo[1,3]dioxol-5-yl-(3-phenyl-piperidin-1-yl)-methanone
CID 650611

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 6493498) is 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is WXQMBXSZDJKOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-10-15(2)20(16(3)11-14)29(25,26)23-8-6-22(7-9-23)21(24)17-4-5-18-19(12-17)28-13-27-18/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 416.50 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 6493498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).