N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide

C22H19BrFN3O6S — CID 126115560

IUPACN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
SMILESCc1oc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C22H19BrFN3O6S/c1-14-19(23)10-17(33-14)12-25-26-22(28)13-27(16-4-2-15(24)3-5-16)34(29,30)18-6-7-20-21(11-18)32-9-8-31-20/h2-7,10-12H,8-9,13H2,1H3,(H,26,28)/b25-12-
InChIKeyABKBIBBTOYLSPH-ROTLSHHCSA-N
MW552.38 g/mol
LogP3.61
Rot. Bonds7

About N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide

N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide (PubChem CID 126115560) has the molecular formula C22H19BrFN3O6S and a molecular weight of 552.38 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
PubChem CID126115560
Molecular FormulaC22H19BrFN3O6S
Molecular Weight552.38 g/mol
Exact Mass551.02
IUPAC NameN-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
SMILESCc1oc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C22H19BrFN3O6S/c1-14-19(23)10-17(33-14)12-25-26-22(28)13-27(16-4-2-15(24)3-5-16)34(29,30)18-6-7-20-21(11-18)32-9-8-31-20/h2-7,10-12H,8-9,13H2,1H3,(H,26,28)/b25-12-
InChIKeyABKBIBBTOYLSPH-ROTLSHHCSA-N
XLogP3.61
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 2083601
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 94838500
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98056049
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94838512
[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126146284
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126034041
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92661088
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
The IUPAC name of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide (CID 126115560) is N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide is Cc1oc(/C=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
The InChIKey is ABKBIBBTOYLSPH-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H19BrFN3O6S/c1-14-19(23)10-17(33-14)12-25-26-22(28)13-27(16-4-2-15(24)3-5-16)34(29,30)18-6-7-20-21(11-18)32-9-8-31-20/h2-7,10-12H,8-9,13H2,1H3,(H,26,28)/b25-12-.
What are the key properties of N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?
N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide has a molecular weight of 552.38 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide is sourced from PubChem (CID 126115560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).