[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate

C18H18N2O7S — CID 55312844

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H18N2O7S/c19-28(23,24)14-5-2-12(3-6-14)18(22)27-11-17(21)20-13-4-7-15-16(10-13)26-9-1-8-25-15/h2-7,10H,1,8-9,11H2,(H,20,21)(H2,19,23,24)
InChIKeyFQFWWFMOHJKOSA-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.29
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate (PubChem CID 55312844) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
PubChem CID55312844
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H18N2O7S/c19-28(23,24)14-5-2-12(3-6-14)18(22)27-11-17(21)20-13-4-7-15-16(10-13)26-9-1-8-25-15/h2-7,10H,1,8-9,11H2,(H,20,21)(H2,19,23,24)
InChIKeyFQFWWFMOHJKOSA-UHFFFAOYSA-N
XLogP1.29
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527357
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8012995
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 31182948
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate (CID 55312844) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate is NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate?
The InChIKey is FQFWWFMOHJKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c19-28(23,24)14-5-2-12(3-6-14)18(22)27-11-17(21)20-13-4-7-15-16(10-13)26-9-1-8-25-15/h2-7,10H,1,8-9,11H2,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate has a molecular weight of 406.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 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-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate is sourced from PubChem (CID 55312844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).