3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide

C18H19N3O6S — CID 9473259

IUPAC3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19N3O6S/c1-21(2)28(24,25)14-5-3-4-12(10-14)17(22)19-20-18(23)13-6-7-15-16(11-13)27-9-8-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyZEXUMJXXLUJSIF-UHFFFAOYSA-N
MW405.43 g/mol
LogP0.78
Rot. Bonds4

About 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 9473259) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID9473259
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19N3O6S/c1-21(2)28(24,25)14-5-3-4-12(10-14)17(22)19-20-18(23)13-6-7-15-16(11-13)27-9-8-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyZEXUMJXXLUJSIF-UHFFFAOYSA-N
XLogP0.78
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.78
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,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 30873167
N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55455151
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide
CID 55454599
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452
N,N-dimethyl-3-[[[4-(5-methylpyrazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 34029254
3-[[(2-hydroxy-5-methylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43016473
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16595620
3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9085488

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 9473259) is 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZEXUMJXXLUJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-21(2)28(24,25)14-5-3-4-12(10-14)17(22)19-20-18(23)13-6-7-15-16(11-13)27-9-8-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 9473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).