[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

C17H20N2O7S — CID 8625982

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
SMILESC#CCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N2O7S/c1-2-7-18-16(20)12-26-17(21)6-8-19-27(22,23)13-4-5-14-15(11-13)25-10-3-9-24-14/h1,4-5,11,19H,3,6-10,12H2,(H,18,20)
InChIKeyRIVPOHGINWPLFW-UHFFFAOYSA-N
MW396.42 g/mol
LogP-0.19
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate (PubChem CID 8625982) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
PubChem CID8625982
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
SMILESC#CCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N2O7S/c1-2-7-18-16(20)12-26-17(21)6-8-19-27(22,23)13-4-5-14-15(11-13)25-10-3-9-24-14/h1,4-5,11,19H,3,6-10,12H2,(H,18,20)
InChIKeyRIVPOHGINWPLFW-UHFFFAOYSA-N
XLogP-0.19
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 9071100
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 18268679
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625973
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349723
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate (CID 8625982) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate is C#CCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The InChIKey is RIVPOHGINWPLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-2-7-18-16(20)12-26-17(21)6-8-19-27(22,23)13-4-5-14-15(11-13)25-10-3-9-24-14/h1,4-5,11,19H,3,6-10,12H2,(H,18,20).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate has a molecular weight of 396.42 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate is sourced from PubChem (CID 8625982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).