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

C18H17NO5S — CID 90576297

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO5S/c1-14-4-7-16(8-5-14)25(20,21)19-10-2-3-11-22-15-6-9-17-18(12-15)24-13-23-17/h4-9,12,19H,10-11,13H2,1H3
InChIKeyJIEMFVKJOZWFTE-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.08
Rot. Bonds5

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

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 90576297) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID90576297
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO5S/c1-14-4-7-16(8-5-14)25(20,21)19-10-2-3-11-22-15-6-9-17-18(12-15)24-13-23-17/h4-9,12,19H,10-11,13H2,1H3
InChIKeyJIEMFVKJOZWFTE-UHFFFAOYSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.08
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]-2,4-dimethylbenzenesulfonamide
CID 90576310
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]-2,6-difluorobenzenesulfonamide
CID 90576333
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-ethoxybenzenesulfonamide
CID 90576332
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
CID 90576353
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]-5-fluoro-2-methoxybenzenesulfonamide
CID 71803186
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
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]-2,5-dimethylfuran-3-carboxamide
CID 71803128

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide (CID 90576297) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is JIEMFVKJOZWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-14-4-7-16(8-5-14)25(20,21)19-10-2-3-11-22-15-6-9-17-18(12-15)24-13-23-17/h4-9,12,19H,10-11,13H2,1H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 359.40 g/mol, XLogP of 2.08, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90576297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).