ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate

C21H25NO6S — CID 55352502

IUPACethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate
SMILESCCCN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25NO6S/c1-3-13-22(14-17-15-27-19-7-5-6-8-20(19)28-17)29(24,25)18-11-9-16(10-12-18)21(23)26-4-2/h5-12,17H,3-4,13-15H2,1-2H3
InChIKeyDJWCCAQQASOXHZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.10
Rot. Bonds8

About ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate

ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate (PubChem CID 55352502) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate
PubChem CID55352502
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate
SMILESCCCN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25NO6S/c1-3-13-22(14-17-15-27-19-7-5-6-8-20(19)28-17)29(24,25)18-11-9-16(10-12-18)21(23)26-4-2/h5-12,17H,3-4,13-15H2,1-2H3
InChIKeyDJWCCAQQASOXHZ-UHFFFAOYSA-N
XLogP3.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate with MolForge

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Related Compounds

4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 97061510
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
CID 975255
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 41167321
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
CID 47004602
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate (CID 55352502) is ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate is CCCN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate?
The InChIKey is DJWCCAQQASOXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-3-13-22(14-17-15-27-19-7-5-6-8-20(19)28-17)29(24,25)18-11-9-16(10-12-18)21(23)26-4-2/h5-12,17H,3-4,13-15H2,1-2H3.
What are the key properties of ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate?
ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate has a molecular weight of 419.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate is sourced from PubChem (CID 55352502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).