1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

C18H21N3O5S — CID 41181880

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O5S/c1-21(2)27(23,24)17-6-4-3-5-14(17)11-20-18(22)19-10-13-7-8-15-16(9-13)26-12-25-15/h3-9H,10-12H2,1-2H3,(H2,19,20,22)
InChIKeyFDDOZYAHLCDINP-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.66
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (PubChem CID 41181880) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
PubChem CID41181880
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O5S/c1-21(2)27(23,24)17-6-4-3-5-14(17)11-20-18(22)19-10-13-7-8-15-16(9-13)26-12-25-15/h3-9H,10-12H2,1-2H3,(H2,19,20,22)
InChIKeyFDDOZYAHLCDINP-UHFFFAOYSA-N
XLogP1.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41430913
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
CID 17459150
2-(benzylcarbamoylamino)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 24614024
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 52569463
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 38204679
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216105
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216110
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111845867
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
CID 134001741

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (CID 41181880) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is CN(C)S(=O)(=O)c1ccccc1CNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The InChIKey is FDDOZYAHLCDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-21(2)27(23,24)17-6-4-3-5-14(17)11-20-18(22)19-10-13-7-8-15-16(9-13)26-12-25-15/h3-9H,10-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea has a molecular weight of 391.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is sourced from PubChem (CID 41181880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).