3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one

C19H21N3O6S — CID 24545318

IUPAC3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H21N3O6S/c23-18-15(3-1-6-20-18)19(24)21-7-9-22(10-8-21)29(25,26)14-4-5-16-17(13-14)28-12-2-11-27-16/h1,3-6,13H,2,7-12H2,(H,20,23)
InChIKeyWYKILGPYTSIQSL-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.68
Rot. Bonds3

About 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one

3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 24545318) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
PubChem CID24545318
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H21N3O6S/c23-18-15(3-1-6-20-18)19(24)21-7-9-22(10-8-21)29(25,26)14-4-5-16-17(13-14)28-12-2-11-27-16/h1,3-6,13H,2,7-12H2,(H,20,23)
InChIKeyWYKILGPYTSIQSL-UHFFFAOYSA-N
XLogP0.68
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
(7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone
CID 167956034
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 41105049
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 55532115
(3S)-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 41252630

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one (CID 24545318) is 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is WYKILGPYTSIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c23-18-15(3-1-6-20-18)19(24)21-7-9-22(10-8-21)29(25,26)14-4-5-16-17(13-14)28-12-2-11-27-16/h1,3-6,13H,2,7-12H2,(H,20,23).
What are the key properties of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one?
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 419.46 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 24545318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).