N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide

C19H19N3O6S — CID 20914050

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCc1ccc3c(c1)OCO3)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C19H19N3O6S/c1-11-6-13-14(22(3)19(24)18(23)21(13)2)8-17(11)29(25,26)20-9-12-4-5-15-16(7-12)28-10-27-15/h4-8,20H,9-10H2,1-3H3
InChIKeyZEIFZWXOWMMARE-UHFFFAOYSA-N
MW417.44 g/mol
LogP0.75
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide (PubChem CID 20914050) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
PubChem CID20914050
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCc1ccc3c(c1)OCO3)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C19H19N3O6S/c1-11-6-13-14(22(3)19(24)18(23)21(13)2)8-17(11)29(25,26)20-9-12-4-5-15-16(7-12)28-10-27-15/h4-8,20H,9-10H2,1-3H3
InChIKeyZEIFZWXOWMMARE-UHFFFAOYSA-N
XLogP0.75
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005281
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
CID 23250885
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 26943562

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide (CID 20914050) is N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCc1ccc3c(c1)OCO3)n(C)c(=O)c(=O)n2C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The InChIKey is ZEIFZWXOWMMARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-11-6-13-14(22(3)19(24)18(23)21(13)2)8-17(11)29(25,26)20-9-12-4-5-15-16(7-12)28-10-27-15/h4-8,20H,9-10H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide has a molecular weight of 417.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide is sourced from PubChem (CID 20914050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).