N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide

C15H20N2O6S — CID 47039467

IUPACN'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCC(C)CCS(=O)(=O)CC(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O6S/c1-10(2)5-6-24(20,21)8-14(18)16-17-15(19)11-3-4-12-13(7-11)23-9-22-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKTGPPHSSSSXVLM-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.64
Rot. Bonds6

About N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide

N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 47039467) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID47039467
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC NameN'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCC(C)CCS(=O)(=O)CC(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O6S/c1-10(2)5-6-24(20,21)8-14(18)16-17-15(19)11-3-4-12-13(7-11)23-9-22-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKTGPPHSSSSXVLM-UHFFFAOYSA-N
XLogP0.64
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.64
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'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 9400374
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
4-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethoxy]benzenesulfonamide
CID 47091237
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide (CID 47039467) is N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide is CC(C)CCS(=O)(=O)CC(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is KTGPPHSSSSXVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-10(2)5-6-24(20,21)8-14(18)16-17-15(19)11-3-4-12-13(7-11)23-9-22-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 356.40 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 47039467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).