3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide

C22H21N3O5S — CID 24540654

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H21N3O5S/c26-22(24-11-9-17-5-1-2-10-23-17)16-4-3-6-18(14-16)25-31(27,28)19-7-8-20-21(15-19)30-13-12-29-20/h1-8,10,14-15,25H,9,11-13H2,(H,24,26)
InChIKeyGVQMCGQKRWECTJ-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.63
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 24540654) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID24540654
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H21N3O5S/c26-22(24-11-9-17-5-1-2-10-23-17)16-4-3-6-18(14-16)25-31(27,28)19-7-8-20-21(15-19)30-13-12-29-20/h1-8,10,14-15,25H,9,11-13H2,(H,24,26)
InChIKeyGVQMCGQKRWECTJ-UHFFFAOYSA-N
XLogP2.63
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
CID 24549461
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methyl-2-pyridinyl)benzamide
CID 35033379
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 18110210
N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55349862
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-fluorophenyl)benzamide
CID 29291056
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-sulfamoylphenyl)benzamide
CID 4844447
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24544336
3-[(3,4-dimethylphenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 109064830
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 46601390

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide (CID 24540654) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide is O=C(NCCc1ccccn1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is GVQMCGQKRWECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-22(24-11-9-17-5-1-2-10-23-17)16-4-3-6-18(14-16)25-31(27,28)19-7-8-20-21(15-19)30-13-12-29-20/h1-8,10,14-15,25H,9,11-13H2,(H,24,26).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 439.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 24540654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).