6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide

C20H26N4O4S — CID 16556231

IUPAC6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)CCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C20H26N4O4S/c1-4-24(5-2)29(25,26)17-9-11-20(21-13-17)23-22-15(3)6-7-16-8-10-18-19(12-16)28-14-27-18/h8-13H,4-7,14H2,1-3H3,(H,21,23)/b22-15+
InChIKeyZLAOXIXAJMPGQI-PXLXIMEGSA-N
MW418.52 g/mol
LogP3.26
Rot. Bonds9

About 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide

6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide (PubChem CID 16556231) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide
PubChem CID16556231
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)CCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C20H26N4O4S/c1-4-24(5-2)29(25,26)17-9-11-20(21-13-17)23-22-15(3)6-7-16-8-10-18-19(12-16)28-14-27-18/h8-13H,4-7,14H2,1-3H3,(H,21,23)/b22-15+
InChIKeyZLAOXIXAJMPGQI-PXLXIMEGSA-N
XLogP3.26
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27658888
6-[2-(1,3-benzodioxol-5-yl)ethylamino]-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 17490524
N,N-diethyl-6-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]pyridine-3-sulfonamide
CID 6217588
6-(2-cyclohexylidenehydrazinyl)-N,N-diethylpyridine-3-sulfonamide
CID 18207434
N,N-diethyl-6-[(2Z)-2-[1-(2,3,4-trichlorophenyl)ethylidene]hydrazinyl]pyridine-3-sulfonamide
CID 41237004
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 41179038
N,N-diethyl-6-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]pyridine-3-sulfonamide
CID 16556218
N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
CID 4161333
N,N-diethyl-6-(4-ethylanilino)pyridine-3-sulfonamide
CID 5267715
2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 56807556

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide (CID 16556231) is 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)CCc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is ZLAOXIXAJMPGQI-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-24(5-2)29(25,26)17-9-11-20(21-13-17)23-22-15(3)6-7-16-8-10-18-19(12-16)28-14-27-18/h8-13H,4-7,14H2,1-3H3,(H,21,23)/b22-15+.
What are the key properties of 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide?
6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 418.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 16556231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).