1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide

C22H25N3O6S — CID 24637551

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
SMILESO=C(Cc1ccccc1)NNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H25N3O6S/c26-21(14-16-4-2-1-3-5-16)23-24-22(27)17-8-10-25(11-9-17)32(28,29)18-6-7-19-20(15-18)31-13-12-30-19/h1-7,15,17H,8-14H2,(H,23,26)(H,24,27)
InChIKeyWRLWKSQQLPQUBQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.25
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide (PubChem CID 24637551) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
PubChem CID24637551
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
SMILESO=C(Cc1ccccc1)NNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H25N3O6S/c26-21(14-16-4-2-1-3-5-16)23-24-22(27)17-8-10-25(11-9-17)32(28,29)18-6-7-19-20(15-18)31-13-12-30-19/h1-7,15,17H,8-14H2,(H,23,26)(H,24,27)
InChIKeyWRLWKSQQLPQUBQ-UHFFFAOYSA-N
XLogP1.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 41292474
N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(methylamino)propyl]piperidine-4-carboxamide
CID 119432096
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507307
N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 119523430
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 119452143
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119507306

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide (CID 24637551) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide is O=C(Cc1ccccc1)NNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide?
The InChIKey is WRLWKSQQLPQUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c26-21(14-16-4-2-1-3-5-16)23-24-22(27)17-8-10-25(11-9-17)32(28,29)18-6-7-19-20(15-18)31-13-12-30-19/h1-7,15,17H,8-14H2,(H,23,26)(H,24,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide has a molecular weight of 459.52 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 24637551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).