N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

C20H23N3O5S — CID 92661069

IUPACN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)N/N=C\c1cccc2c1OCCO2)S(C)(=O)=O
InChIInChI=1S/C20H23N3O5S/c1-14-6-4-7-15(2)19(14)23(29(3,25)26)13-18(24)22-21-12-16-8-5-9-17-20(16)28-11-10-27-17/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)/b21-12-
InChIKeyGYORQDBSDLUOSC-MTJSOVHGSA-N
MW417.49 g/mol
LogP1.99
Rot. Bonds6

About N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 92661069) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID92661069
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)N/N=C\c1cccc2c1OCCO2)S(C)(=O)=O
InChIInChI=1S/C20H23N3O5S/c1-14-6-4-7-15(2)19(14)23(29(3,25)26)13-18(24)22-21-12-16-8-5-9-17-20(16)28-11-10-27-17/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)/b21-12-
InChIKeyGYORQDBSDLUOSC-MTJSOVHGSA-N
XLogP1.99
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 43878679
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838133
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661070
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 3128299
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 4664994
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 4588330
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126120508
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 94837697
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 5082088

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (CID 92661069) is N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is Cc1cccc(C)c1N(CC(=O)N/N=C\c1cccc2c1OCCO2)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is GYORQDBSDLUOSC-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-6-4-7-15(2)19(14)23(29(3,25)26)13-18(24)22-21-12-16-8-5-9-17-20(16)28-11-10-27-17/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 417.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 92661069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).