[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate

C21H23NO7S — CID 34879550

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H23NO7S/c1-14(2)22-30(25,26)17-6-3-5-16(11-17)21(24)29-13-18(23)15-7-8-19-20(12-15)28-10-4-9-27-19/h3,5-8,11-12,14,22H,4,9-10,13H2,1-2H3
InChIKeyXJXRGSZQRMGNPA-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.57
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 34879550) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID34879550
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H23NO7S/c1-14(2)22-30(25,26)17-6-3-5-16(11-17)21(24)29-13-18(23)15-7-8-19-20(12-15)28-10-4-9-27-19/h3,5-8,11-12,14,22H,4,9-10,13H2,1-2H3
InChIKeyXJXRGSZQRMGNPA-UHFFFAOYSA-N
XLogP2.57
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499402
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
ethyl 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]sulfamoyl]benzoate
CID 56728596
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate (CID 34879550) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is XJXRGSZQRMGNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-14(2)22-30(25,26)17-6-3-5-16(11-17)21(24)29-13-18(23)15-7-8-19-20(12-15)28-10-4-9-27-19/h3,5-8,11-12,14,22H,4,9-10,13H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 433.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 34879550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).