N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide

C24H20FN3O5S — CID 30265368

IUPACN-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
SMILESN#CCc1ccc(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H20FN3O5S/c25-18-2-1-3-20(14-18)28(16-24(29)27-19-6-4-17(5-7-19)10-11-26)34(30,31)21-8-9-22-23(15-21)33-13-12-32-22/h1-9,14-15H,10,12-13,16H2,(H,27,29)
InChIKeyRQBYFYXWHMSUQI-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.50
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide

N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (PubChem CID 30265368) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
PubChem CID30265368
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
SMILESN#CCc1ccc(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H20FN3O5S/c25-18-2-1-3-20(14-18)28(16-24(29)27-19-6-4-17(5-7-19)10-11-26)34(30,31)21-8-9-22-23(15-21)33-13-12-32-22/h1-9,14-15H,10,12-13,16H2,(H,27,29)
InChIKeyRQBYFYXWHMSUQI-UHFFFAOYSA-N
XLogP3.50
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-iodophenyl)acetamide
CID 43899450
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 43900067
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(9-ethylcarbazol-3-yl)acetamide
CID 43900903
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-phenylethyl)acetamide
CID 30257296
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-phenylbutan-2-yl)acetamide
CID 43900852
2-(N-(3-cyanophenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26564864
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43901039
N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 43901027
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30274057
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126145324

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (CID 30265368) is N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is N#CCc1ccc(NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The InChIKey is RQBYFYXWHMSUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c25-18-2-1-3-20(14-18)28(16-24(29)27-19-6-4-17(5-7-19)10-11-26)34(30,31)21-8-9-22-23(15-21)33-13-12-32-22/h1-9,14-15H,10,12-13,16H2,(H,27,29).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide has a molecular weight of 481.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is sourced from PubChem (CID 30265368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).