[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C22H25N3O8S — CID 16527713

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25N3O8S/c1-3-25(4-2)34(29,30)17-8-5-15(6-9-17)21(27)33-14-20(26)24-22(28)23-16-7-10-18-19(13-16)32-12-11-31-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,26,28)
InChIKeyBYKVLOOQXMDCPK-UHFFFAOYSA-N
MW491.52 g/mol
LogP1.99
Rot. Bonds8

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 16527713) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID16527713
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25N3O8S/c1-3-25(4-2)34(29,30)17-8-5-15(6-9-17)21(27)33-14-20(26)24-22(28)23-16-7-10-18-19(13-16)32-12-11-31-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,26,28)
InChIKeyBYKVLOOQXMDCPK-UHFFFAOYSA-N
XLogP1.99
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 4857585
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557277
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 2555712
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643754
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501196

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 16527713) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is BYKVLOOQXMDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-3-25(4-2)34(29,30)17-8-5-15(6-9-17)21(27)33-14-20(26)24-22(28)23-16-7-10-18-19(13-16)32-12-11-31-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,26,28).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 491.52 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 16527713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).