methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate

C17H15NO7S2 — CID 71803192

IUPACmethyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO7S2/c1-22-17(19)16-15(6-9-26-16)27(20,21)18-7-2-3-8-23-12-4-5-13-14(10-12)25-11-24-13/h4-6,9-10,18H,7-8,11H2,1H3
InChIKeyOZBXOYNRQFFTJO-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.62
Rot. Bonds6

About methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate

methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 71803192) has the molecular formula C17H15NO7S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID71803192
Molecular FormulaC17H15NO7S2
Molecular Weight409.44 g/mol
Exact Mass409.03
IUPAC Namemethyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO7S2/c1-22-17(19)16-15(6-9-26-16)27(20,21)18-7-2-3-8-23-12-4-5-13-14(10-12)25-11-24-13/h4-6,9-10,18H,7-8,11H2,1H3
InChIKeyOZBXOYNRQFFTJO-UHFFFAOYSA-N
XLogP1.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
CID 90576310
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71803186
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxybenzenesulfonamide
CID 90576332
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
CID 90576333
methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577142
3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
CID 90576329
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
CID 90576353
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide
CID 90576346
methyl 3-[(2,5-dimethylfuran-3-yl)methylsulfamoyl]thiophene-2-carboxylate
CID 56765592
methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90553380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 71803192) is methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is OZBXOYNRQFFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S2/c1-22-17(19)16-15(6-9-26-16)27(20,21)18-7-2-3-8-23-12-4-5-13-14(10-12)25-11-24-13/h4-6,9-10,18H,7-8,11H2,1H3.
What are the key properties of methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 71803192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).