4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C19H22N4O6S — CID 4587772

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O6S/c1-3-22(4-2)30(26,27)15-6-7-16(17(12-15)23(24)25)21-20-13-14-5-8-18-19(11-14)29-10-9-28-18/h5-8,11-13,21H,3-4,9-10H2,1-2H3
InChIKeyPEFILJYYYBSECC-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.84
Rot. Bonds8

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 4587772) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID4587772
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O6S/c1-3-22(4-2)30(26,27)15-6-7-16(17(12-15)23(24)25)21-20-13-14-5-8-18-19(11-14)29-10-9-28-18/h5-8,11-13,21H,3-4,9-10H2,1-2H3
InChIKeyPEFILJYYYBSECC-UHFFFAOYSA-N
XLogP2.84
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6160791
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4059876
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
4-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3354356
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 4587772) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NN=Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is PEFILJYYYBSECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-3-22(4-2)30(26,27)15-6-7-16(17(12-15)23(24)25)21-20-13-14-5-8-18-19(11-14)29-10-9-28-18/h5-8,11-13,21H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 434.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4587772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).