1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

C22H29N3O5S — CID 41216110

IUPAC1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESCC(C)[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H29N3O5S/c1-15(2)21(16-9-10-18-19(13-16)30-12-11-29-18)24-22(26)23-14-17-7-5-6-8-20(17)31(27,28)25(3)4/h5-10,13,15,21H,11-12,14H2,1-4H3,(H2,23,24,26)/t21-/m1/s1
InChIKeyYCJVDJOMWYUMRJ-OAQYLSRUSA-N
MW447.56 g/mol
LogP2.90
Rot. Bonds7

About 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (PubChem CID 41216110) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
PubChem CID41216110
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
SMILESCC(C)[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H29N3O5S/c1-15(2)21(16-9-10-18-19(13-16)30-12-11-29-18)24-22(26)23-14-17-7-5-6-8-20(17)31(27,28)25(3)4/h5-10,13,15,21H,11-12,14H2,1-4H3,(H2,23,24,26)/t21-/m1/s1
InChIKeyYCJVDJOMWYUMRJ-OAQYLSRUSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216105
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41406588
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea
CID 38163439
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(1R)-1-(2-fluorophenyl)ethyl]urea
CID 30271365
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide
CID 41215807
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-phenylpropanamide
CID 119691891

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea (CID 41216110) is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is CC(C)[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
The InChIKey is YCJVDJOMWYUMRJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-15(2)21(16-9-10-18-19(13-16)30-12-11-29-18)24-22(26)23-14-17-7-5-6-8-20(17)31(27,28)25(3)4/h5-10,13,15,21H,11-12,14H2,1-4H3,(H2,23,24,26)/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea?
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea has a molecular weight of 447.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea is sourced from PubChem (CID 41216110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).