[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H26N2O8S — CID 55386018

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C22H26N2O8S/c1-4-24(5-2)33(27,28)17-8-6-16(7-9-17)23-20(25)14-32-22(26)15-12-18(29-3)21-19(13-15)30-10-11-31-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
InChIKeyMINSVTHAGXDTLI-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.29
Rot. Bonds9

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55386018) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID55386018
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)cc1
InChIInChI=1S/C22H26N2O8S/c1-4-24(5-2)33(27,28)17-8-6-16(7-9-17)23-20(25)14-32-22(26)15-12-18(29-3)21-19(13-15)30-10-11-31-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
InChIKeyMINSVTHAGXDTLI-UHFFFAOYSA-N
XLogP2.29
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067200
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 16527713
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42981152
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385834
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2346813
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55386018) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is MINSVTHAGXDTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-4-24(5-2)33(27,28)17-8-6-16(7-9-17)23-20(25)14-32-22(26)15-12-18(29-3)21-19(13-15)30-10-11-31-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55386018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).