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

C18H25N3O6S — CID 55966034

IUPACN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O6S/c1-2-11-28(24,25)21-8-4-3-5-14(21)18(23)20-19-17(22)13-6-7-15-16(12-13)27-10-9-26-15/h6-7,12,14H,2-5,8-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyCEMIWPNDKRTPBU-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.81
Rot. Bonds5

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

N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide (PubChem CID 55966034) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide
PubChem CID55966034
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O6S/c1-2-11-28(24,25)21-8-4-3-5-14(21)18(23)20-19-17(22)13-6-7-15-16(12-13)27-10-9-26-15/h6-7,12,14H,2-5,8-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyCEMIWPNDKRTPBU-UHFFFAOYSA-N
XLogP0.81
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.81
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'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-propylsulfonylpiperidine-2-carbohydrazide
CID 55997867
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55429288
N-[3-(cyclopropylcarbamoyl)phenyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55819863
(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 95158838
N'-(3-chloro-4-methylphenyl)-1-propylsulfonylpyrrolidine-2-carbohydrazide
CID 45353186
(2S)-N-(4-bromophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962204
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 55455092
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-benzoyl-1-methylsulfonylpiperidine-2-carbohydrazide
CID 24663164
ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
CID 52812175
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55966262

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide (CID 55966034) is N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide is CCCS(=O)(=O)N1CCCCC1C(=O)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide?
The InChIKey is CEMIWPNDKRTPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-2-11-28(24,25)21-8-4-3-5-14(21)18(23)20-19-17(22)13-6-7-15-16(12-13)27-10-9-26-15/h6-7,12,14H,2-5,8-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-propylsulfonylpiperidine-2-carbohydrazide has a molecular weight of 411.48 g/mol, XLogP of 0.81, 5 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-propylsulfonylpiperidine-2-carbohydrazide is sourced from PubChem (CID 55966034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).