[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C24H19N3O7S — CID 16532357

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C24H19N3O7S/c25-14-16-2-1-3-19(12-16)26-23(28)15-34-24(29)17-4-6-18(7-5-17)27-35(30,31)20-8-9-21-22(13-20)33-11-10-32-21/h1-9,12-13,27H,10-11,15H2,(H,26,28)
InChIKeyNHLVCDCQXOWQDI-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.93
Rot. Bonds7

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

[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 16532357) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID16532357
Molecular FormulaC24H19N3O7S
Molecular Weight493.50 g/mol
Exact Mass493.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C24H19N3O7S/c25-14-16-2-1-3-19(12-16)26-23(28)15-34-24(29)17-4-6-18(7-5-17)27-35(30,31)20-8-9-21-22(13-20)33-11-10-32-21/h1-9,12-13,27H,10-11,15H2,(H,26,28)
InChIKeyNHLVCDCQXOWQDI-UHFFFAOYSA-N
XLogP2.93
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
CID 3949475
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 16532357) is [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is N#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is NHLVCDCQXOWQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7S/c25-14-16-2-1-3-19(12-16)26-23(28)15-34-24(29)17-4-6-18(7-5-17)27-35(30,31)20-8-9-21-22(13-20)33-11-10-32-21/h1-9,12-13,27H,10-11,15H2,(H,26,28).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 493.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 16532357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).