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

C18H15F2NO5S — CID 90576353

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F2NO5S/c19-14-7-13(8-15(20)9-14)11-27(22,23)21-5-1-2-6-24-16-3-4-17-18(10-16)26-12-25-17/h3-4,7-10,21H,5-6,11-12H2
InChIKeyWNMHUQUVCAVADS-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.20
Rot. Bonds6

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

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide (PubChem CID 90576353) has the molecular formula C18H15F2NO5S and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
PubChem CID90576353
Molecular FormulaC18H15F2NO5S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F2NO5S/c19-14-7-13(8-15(20)9-14)11-27(22,23)21-5-1-2-6-24-16-3-4-17-18(10-16)26-12-25-17/h3-4,7-10,21H,5-6,11-12H2
InChIKeyWNMHUQUVCAVADS-UHFFFAOYSA-N
XLogP2.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.20
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-methylphenyl)methanesulfonamide
CID 90576346
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
CID 90576333
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]-2,2,2-trifluoroacetamide
CID 90576250
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]-2-ethoxybenzenesulfonamide
CID 90576332
3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
CID 90576329
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]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]-2,5-dimethylfuran-3-carboxamide
CID 71803128

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide (CID 90576353) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide is O=S(=O)(Cc1cc(F)cc(F)c1)NCC#CCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide?
The InChIKey is WNMHUQUVCAVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO5S/c19-14-7-13(8-15(20)9-14)11-27(22,23)21-5-1-2-6-24-16-3-4-17-18(10-16)26-12-25-17/h3-4,7-10,21H,5-6,11-12H2.
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide has a molecular weight of 395.38 g/mol, XLogP of 2.20, 6 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]-1-(3,5-difluorophenyl)methanesulfonamide is sourced from PubChem (CID 90576353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).