4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide

C20H23N3O6S — CID 4875542

IUPAC4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C20H23N3O6S/c1-3-23(4-2)30(26,27)15-11-9-14(10-12-15)19(24)21-22-20(25)18-13-28-16-7-5-6-8-17(16)29-18/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyFZAKNHFETUWLIC-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.32
Rot. Bonds6

About 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide

4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 4875542) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID4875542
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C20H23N3O6S/c1-3-23(4-2)30(26,27)15-11-9-14(10-12-15)19(24)21-22-20(25)18-13-28-16-7-5-6-8-17(16)29-18/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyFZAKNHFETUWLIC-UHFFFAOYSA-N
XLogP1.32
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.32
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

4-fluoro-N'-[2-(2-fluorophenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2545591
4-[(dimethylamino)sulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 2293105
4-((2,6-dimethylmorpholino)sulfonyl)-N'-(4-methoxybenzoyl)benzohydrazide
CID 4423007
[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16249990
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-4-(methylsulfamoyl)benzamide
CID 16297056
4-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24816759
N'-(4-Methylbenzenesulfonyl)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 3143898
4-fluoro-N'-[2-(2-methoxyphenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2439824
N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3920151
4-methoxy-N'-[4-(morpholine-4-sulfonyl)benzoyl]benzohydrazide
CID 1146584
Methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate
CID 4785902
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-fluorophenoxy)acetyl]benzohydrazide
CID 4847098

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide (CID 4875542) is 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is FZAKNHFETUWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-3-23(4-2)30(26,27)15-11-9-14(10-12-15)19(24)21-22-20(25)18-13-28-16-7-5-6-8-17(16)29-18/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide?
4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 433.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 4875542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).