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

C18H18FN3O5S — CID 126139493

IUPACN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1cccc2c1OCCO2)c1cccc(F)c1
InChIInChI=1S/C18H18FN3O5S/c1-28(24,25)22(15-6-3-5-14(19)10-15)12-17(23)21-20-11-13-4-2-7-16-18(13)27-9-8-26-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)/b20-11-
InChIKeyPCNGMMLCTOEEAY-JAIQZWGSSA-N
MW407.42 g/mol
LogP1.51
Rot. Bonds6

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

N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 126139493) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID126139493
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1cccc2c1OCCO2)c1cccc(F)c1
InChIInChI=1S/C18H18FN3O5S/c1-28(24,25)22(15-6-3-5-14(19)10-15)12-17(23)21-20-11-13-4-2-7-16-18(13)27-9-8-26-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)/b20-11-
InChIKeyPCNGMMLCTOEEAY-JAIQZWGSSA-N
XLogP1.51
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.51
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-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126121836
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126120508
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838133
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 4588330
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 43878679

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide (CID 126139493) is N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1cccc2c1OCCO2)c1cccc(F)c1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is PCNGMMLCTOEEAY-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c1-28(24,25)22(15-6-3-5-14(19)10-15)12-17(23)21-20-11-13-4-2-7-16-18(13)27-9-8-26-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)/b20-11-.
What are the key properties of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 407.42 g/mol, XLogP of 1.51, 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-(3-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126139493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).