2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide

C20H22N4O4S — CID 47052337

IUPAC2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N4O4S/c1-24(2)29(25,26)19-6-4-3-5-15(19)10-21-11-16-12-22-23-20(16)14-7-8-17-18(9-14)28-13-27-17/h3-9,12,21H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyBGLNRBAKDJIOIJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.35
Rot. Bonds7

About 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide

2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 47052337) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID47052337
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N4O4S/c1-24(2)29(25,26)19-6-4-3-5-15(19)10-21-11-16-12-22-23-20(16)14-7-8-17-18(9-14)28-13-27-17/h3-9,12,21H,10-11,13H2,1-2H3,(H,22,23)
InChIKeyBGLNRBAKDJIOIJ-UHFFFAOYSA-N
XLogP2.35
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 47052382
N'-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 110905460
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
CID 47052274
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
CID 95584258
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
CID 28734589
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 46995458
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol
CID 111421908
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
CID 166205024
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
CID 111336603

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 47052337) is 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1CNCc1cn[nH]c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BGLNRBAKDJIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-24(2)29(25,26)19-6-4-3-5-15(19)10-21-11-16-12-22-23-20(16)14-7-8-17-18(9-14)28-13-27-17/h3-9,12,21H,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 47052337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).