2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide

C26H26FN3O7S — CID 98093193

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H26FN3O7S/c1-17(18-4-10-22(34-2)24(14-18)35-3)28-29-26(31)16-30(20-7-5-19(27)6-8-20)38(32,33)21-9-11-23-25(15-21)37-13-12-36-23/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,31)/b28-17-
InChIKeyNIGIOHQJOHYYJL-QRQIAZFYSA-N
MW543.57 g/mol
LogP3.35
Rot. Bonds9

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide (PubChem CID 98093193) has the molecular formula C26H26FN3O7S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
PubChem CID98093193
Molecular FormulaC26H26FN3O7S
Molecular Weight543.57 g/mol
Exact Mass543.15
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H26FN3O7S/c1-17(18-4-10-22(34-2)24(14-18)35-3)28-29-26(31)16-30(20-7-5-19(27)6-8-20)38(32,33)21-9-11-23-25(15-21)37-13-12-36-23/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,31)/b28-17-
InChIKeyNIGIOHQJOHYYJL-QRQIAZFYSA-N
XLogP3.35
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 126122657
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126136912
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126124265
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46771302
[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126146284
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 21212195
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898329
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 2083601
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033421
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 6146556

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide (CID 98093193) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide is COc1ccc(/C(C)=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
The InChIKey is NIGIOHQJOHYYJL-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H26FN3O7S/c1-17(18-4-10-22(34-2)24(14-18)35-3)28-29-26(31)16-30(20-7-5-19(27)6-8-20)38(32,33)21-9-11-23-25(15-21)37-13-12-36-23/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,31)/b28-17-.
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide has a molecular weight of 543.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 98093193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).