1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

C19H23N3O5S — CID 38204679

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H23N3O5S/c1-22(2)28(24,25)18-10-6-3-7-14(18)11-20-19(23)21-12-15-13-26-16-8-4-5-9-17(16)27-15/h3-10,15H,11-13H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyDPDOOJDORCLRFT-HNNXBMFYSA-N
MW405.48 g/mol
LogP1.58
Rot. Bonds6

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (PubChem CID 38204679) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
PubChem CID38204679
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H23N3O5S/c1-22(2)28(24,25)18-10-6-3-7-14(18)11-20-19(23)21-12-15-13-26-16-8-4-5-9-17(16)27-15/h3-10,15H,11-13H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyDPDOOJDORCLRFT-HNNXBMFYSA-N
XLogP1.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94027737
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
CID 38217151
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-pentylurea
CID 134001741
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (CID 38204679) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is CN(C)S(=O)(=O)c1ccccc1CNC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The InChIKey is DPDOOJDORCLRFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-22(2)28(24,25)18-10-6-3-7-14(18)11-20-19(23)21-12-15-13-26-16-8-4-5-9-17(16)27-15/h3-10,15H,11-13H2,1-2H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea has a molecular weight of 405.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is sourced from PubChem (CID 38204679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).