N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide

C18H16N2O5S — CID 46420748

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16N2O5S/c1-2-9-19-26(22,23)15-6-3-13(4-7-15)18(21)20-14-5-8-16-17(12-14)25-11-10-24-16/h1,3-8,12,19H,9-11H2,(H,20,21)
InChIKeyXYEGOSXYFJVFCS-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.62
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 46420748) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID46420748
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16N2O5S/c1-2-9-19-26(22,23)15-6-3-13(4-7-15)18(21)20-14-5-8-16-17(12-14)25-11-10-24-16/h1,3-8,12,19H,9-11H2,(H,20,21)
InChIKeyXYEGOSXYFJVFCS-UHFFFAOYSA-N
XLogP1.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314597
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
N-(1,3-benzodioxol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258065
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(1,3-benzodioxol-5-yl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1077889
N-(1,3-benzodioxol-5-yl)-4-[[(2R)-butan-2-yl]sulfamoyl]benzamide
CID 9313872
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43073846

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide (CID 46420748) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is XYEGOSXYFJVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-9-19-26(22,23)15-6-3-13(4-7-15)18(21)20-14-5-8-16-17(12-14)25-11-10-24-16/h1,3-8,12,19H,9-11H2,(H,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 372.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 46420748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).