N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide

C19H19N3O6S — CID 4790236

IUPACN-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
SMILESCC(NS(=O)(=O)C=Cc1ccccc1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O6S/c1-13(22-29(25,26)10-9-14-5-3-2-4-6-14)18(23)20-21-19(24)15-7-8-16-17(11-15)28-12-27-16/h2-11,13,22H,12H2,1H3,(H,20,23)(H,21,24)
InChIKeyHKHYWIVGOOCBGW-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.16
Rot. Bonds6

About N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide

N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide (PubChem CID 4790236) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
PubChem CID4790236
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
SMILESCC(NS(=O)(=O)C=Cc1ccccc1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O6S/c1-13(22-29(25,26)10-9-14-5-3-2-4-6-14)18(23)20-21-19(24)15-7-8-16-17(11-15)28-12-27-16/h2-11,13,22H,12H2,1H3,(H,20,23)(H,21,24)
InChIKeyHKHYWIVGOOCBGW-UHFFFAOYSA-N
XLogP1.16
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 6215450
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
N'-(2-naphthalen-2-yloxypropanoyl)-1,3-benzodioxole-5-carbohydrazide
CID 43003657
(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 55936972
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 47039467

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide?
The IUPAC name of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide (CID 4790236) is N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide is CC(NS(=O)(=O)C=Cc1ccccc1)C(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide?
The InChIKey is HKHYWIVGOOCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-13(22-29(25,26)10-9-14-5-3-2-4-6-14)18(23)20-21-19(24)15-7-8-16-17(11-15)28-12-27-16/h2-11,13,22H,12H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide?
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide has a molecular weight of 417.44 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 4790236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).