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

C19H19NO5S — CID 90576310

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19NO5S/c1-14-5-8-19(15(2)11-14)26(21,22)20-9-3-4-10-23-16-6-7-17-18(12-16)25-13-24-17/h5-8,11-12,20H,9-10,13H2,1-2H3
InChIKeyCAOHAVVKYHZGGE-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.39
Rot. Bonds5

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

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 90576310) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
PubChem CID90576310
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19NO5S/c1-14-5-8-19(15(2)11-14)26(21,22)20-9-3-4-10-23-16-6-7-17-18(12-16)25-13-24-17/h5-8,11-12,20H,9-10,13H2,1-2H3
InChIKeyCAOHAVVKYHZGGE-UHFFFAOYSA-N
XLogP2.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.39
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]-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]-1-(3-methylphenyl)methanesulfonamide
CID 90576346
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-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
CID 90576333
N-[3-[4-[(2,4-dimethylphenyl)sulfonylamino]but-2-ynoxy]phenyl]acetamide
CID 90577504
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]-2-ethoxyacetamide
CID 71803096
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide (CID 90576310) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is CAOHAVVKYHZGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-14-5-8-19(15(2)11-14)26(21,22)20-9-3-4-10-23-16-6-7-17-18(12-16)25-13-24-17/h5-8,11-12,20H,9-10,13H2,1-2H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 2.39, 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]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 90576310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).