[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C23H21N3O9S2 — CID 25044528

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/C23H21N3O9S2/c24-36(29,30)18-7-5-16(6-8-18)25-22(27)14-35-23(28)15-1-3-17(4-2-15)26-37(31,32)19-9-10-20-21(13-19)34-12-11-33-20/h1-10,13,26H,11-12,14H2,(H,25,27)(H2,24,29,30)
InChIKeyIPKGDIUPXVVRAQ-UHFFFAOYSA-N
MW547.57 g/mol
LogP1.70
Rot. Bonds8

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 25044528) has the molecular formula C23H21N3O9S2 and a molecular weight of 547.57 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID25044528
Molecular FormulaC23H21N3O9S2
Molecular Weight547.57 g/mol
Exact Mass547.07
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/C23H21N3O9S2/c24-36(29,30)18-7-5-16(6-8-18)25-22(27)14-35-23(28)15-1-3-17(4-2-15)26-37(31,32)19-9-10-20-21(13-19)34-12-11-33-20/h1-10,13,26H,11-12,14H2,(H,25,27)(H2,24,29,30)
InChIKeyIPKGDIUPXVVRAQ-UHFFFAOYSA-N
XLogP1.70
TPSA180.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357
[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-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152
[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
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55719246
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2095145
(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 25044528) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is IPKGDIUPXVVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O9S2/c24-36(29,30)18-7-5-16(6-8-18)25-22(27)14-35-23(28)15-1-3-17(4-2-15)26-37(31,32)19-9-10-20-21(13-19)34-12-11-33-20/h1-10,13,26H,11-12,14H2,(H,25,27)(H2,24,29,30).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 547.57 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 25044528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).