N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide

C17H13F2NO5S — CID 90576333

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1c(F)cccc1F
InChIInChI=1S/C17H13F2NO5S/c18-13-4-3-5-14(19)17(13)26(21,22)20-8-1-2-9-23-12-6-7-15-16(10-12)25-11-24-15/h3-7,10,20H,8-9,11H2
InChIKeyVXQNPUUNHPMDMC-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.05
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide (PubChem CID 90576333) has the molecular formula C17H13F2NO5S and a molecular weight of 381.36 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
PubChem CID90576333
Molecular FormulaC17H13F2NO5S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1c(F)cccc1F
InChIInChI=1S/C17H13F2NO5S/c18-13-4-3-5-14(19)17(13)26(21,22)20-8-1-2-9-23-12-6-7-15-16(10-12)25-11-24-15/h3-7,10,20H,8-9,11H2
InChIKeyVXQNPUUNHPMDMC-UHFFFAOYSA-N
XLogP2.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-(3,5-difluorophenyl)methanesulfonamide
CID 90576353
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
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-methylphenyl)methanesulfonamide
CID 90576346
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]-2-ethoxybenzenesulfonamide
CID 90576332
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
CID 90576310
methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 71803192
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide (CID 90576333) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1c(F)cccc1F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is VXQNPUUNHPMDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5S/c18-13-4-3-5-14(19)17(13)26(21,22)20-8-1-2-9-23-12-6-7-15-16(10-12)25-11-24-15/h3-7,10,20H,8-9,11H2.
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 381.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 90576333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).