N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide

C21H22FN3O6S — CID 55455092

IUPACN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22FN3O6S/c22-16-3-1-2-4-19(16)32(28,29)25-9-7-14(8-10-25)20(26)23-24-21(27)15-5-6-17-18(13-15)31-12-11-30-17/h1-6,13-14H,7-12H2,(H,23,26)(H,24,27)
InChIKeyUGDKZHGNYULMBW-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.46
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide (PubChem CID 55455092) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
PubChem CID55455092
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22FN3O6S/c22-16-3-1-2-4-19(16)32(28,29)25-9-7-14(8-10-25)20(26)23-24-21(27)15-5-6-17-18(13-15)31-12-11-30-17/h1-6,13-14H,7-12H2,(H,23,26)(H,24,27)
InChIKeyUGDKZHGNYULMBW-UHFFFAOYSA-N
XLogP1.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.46
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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17498076
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
1-(2-fluorophenyl)sulfonyl-N-(4-iodophenyl)piperidine-4-carboxamide
CID 24640994
N-(2-aminophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119422130
1-(2-fluorophenyl)sulfonyl-N-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 119450805
N-(2-chloro-4-fluorophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26692819
N'-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55461385
N'-benzoyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 7809293
4-chloro-N'-(2-fluorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2124994

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide (CID 55455092) is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide is O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide?
The InChIKey is UGDKZHGNYULMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c22-16-3-1-2-4-19(16)32(28,29)25-9-7-14(8-10-25)20(26)23-24-21(27)15-5-6-17-18(13-15)31-12-11-30-17/h1-6,13-14H,7-12H2,(H,23,26)(H,24,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide has a molecular weight of 463.49 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 55455092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).