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

C22H17BrF2N2O5S — CID 43900067

IUPACN-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H17BrF2N2O5S/c23-14-4-6-19(18(25)10-14)26-22(28)13-27(16-3-1-2-15(24)11-16)33(29,30)17-5-7-20-21(12-17)32-9-8-31-20/h1-7,10-12H,8-9,13H2,(H,26,28)
InChIKeyCXADAVBANTYJTA-UHFFFAOYSA-N
MW539.35 g/mol
LogP4.33
Rot. Bonds6

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

N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (PubChem CID 43900067) has the molecular formula C22H17BrF2N2O5S and a molecular weight of 539.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
PubChem CID43900067
Molecular FormulaC22H17BrF2N2O5S
Molecular Weight539.35 g/mol
Exact Mass538.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H17BrF2N2O5S/c23-14-4-6-19(18(25)10-14)26-22(28)13-27(16-3-1-2-15(24)11-16)33(29,30)17-5-7-20-21(12-17)32-9-8-31-20/h1-7,10-12H,8-9,13H2,(H,26,28)
InChIKeyCXADAVBANTYJTA-UHFFFAOYSA-N
XLogP4.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-iodophenyl)acetamide
CID 43899450
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 126258294
2-[N-(benzenesulfonyl)anilino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 26565252
N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30265368
N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide
CID 43899845
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-difluorophenyl)acetamide
CID 126030529
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-phenylethyl)acetamide
CID 30257296
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 21371746
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)-3-fluoroanilino]-N-(4-phenylbutan-2-yl)acetamide
CID 43900852
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(9-ethylcarbazol-3-yl)acetamide
CID 43900903

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (CID 43900067) is N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The InChIKey is CXADAVBANTYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2O5S/c23-14-4-6-19(18(25)10-14)26-22(28)13-27(16-3-1-2-15(24)11-16)33(29,30)17-5-7-20-21(12-17)32-9-8-31-20/h1-7,10-12H,8-9,13H2,(H,26,28).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide has a molecular weight of 539.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is sourced from PubChem (CID 43900067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).