N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C24H22FN3O5S — CID 6876716

IUPACN-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3c2OCCO3)c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O5S/c1-17-9-11-19(12-10-17)34(30,31)28(21-7-3-2-6-20(21)25)16-23(29)27-26-15-18-5-4-8-22-24(18)33-14-13-32-22/h2-12,15H,13-14,16H2,1H3,(H,27,29)/b26-15+
InChIKeyMIXISLNUQGTNHE-CVKSISIWSA-N
MW483.52 g/mol
LogP3.25
Rot. Bonds7

About N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 6876716) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID6876716
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC NameN-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3c2OCCO3)c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O5S/c1-17-9-11-19(12-10-17)34(30,31)28(21-7-3-2-6-20(21)25)16-23(29)27-26-15-18-5-4-8-22-24(18)33-14-13-32-22/h2-12,15H,13-14,16H2,1H3,(H,27,29)/b26-15+
InChIKeyMIXISLNUQGTNHE-CVKSISIWSA-N
XLogP3.25
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 6876716) is N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3c2OCCO3)c2ccccc2F)cc1.
What is the InChIKey of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is MIXISLNUQGTNHE-CVKSISIWSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-17-9-11-19(12-10-17)34(30,31)28(21-7-3-2-6-20(21)25)16-23(29)27-26-15-18-5-4-8-22-24(18)33-14-13-32-22/h2-12,15H,13-14,16H2,1H3,(H,27,29)/b26-15+.
What are the key properties of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 483.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 6876716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).