2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H22N2O7S — CID 55399499

IUPAC2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
InChIInChI=1S/C23H22N2O7S/c24-33(28,29)19-9-7-18(8-10-19)30-12-13-32-23(27)20-14-16-4-1-2-5-17(16)15-25(20)22(26)21-6-3-11-31-21/h1-11,20H,12-15H2,(H2,24,28,29)
InChIKeyLGOARAGQTZNTOC-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.12
Rot. Bonds7

About 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55399499) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55399499
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
InChIInChI=1S/C23H22N2O7S/c24-33(28,29)19-9-7-18(8-10-19)30-12-13-32-23(27)20-14-16-4-1-2-5-17(16)15-25(20)22(26)21-6-3-11-31-21/h1-11,20H,12-15H2,(H2,24,28,29)
InChIKeyLGOARAGQTZNTOC-UHFFFAOYSA-N
XLogP2.12
TPSA129.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399470
(4-cyanophenyl)methyl (3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2460726
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3877621
2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75893989
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399640
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399599
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 34525016
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55361809
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55938035
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399602

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55399499) is 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is NS(=O)(=O)c1ccc(OCCOC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LGOARAGQTZNTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c24-33(28,29)19-9-7-18(8-10-19)30-12-13-32-23(27)20-14-16-4-1-2-5-17(16)15-25(20)22(26)21-6-3-11-31-21/h1-11,20H,12-15H2,(H2,24,28,29).
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55399499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).