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

C30H26F2N2O6S — CID 43901039

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C30H26F2N2O6S/c31-23-8-4-22(5-9-23)20-40-26-10-6-21(7-11-26)18-33-30(35)19-34(25-3-1-2-24(32)16-25)41(36,37)27-12-13-28-29(17-27)39-15-14-38-28/h1-13,16-17H,14-15,18-20H2,(H,33,35)
InChIKeyOTEFZLONWMUMOG-UHFFFAOYSA-N
MW580.61 g/mol
LogP4.83
Rot. Bonds10

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (PubChem CID 43901039) has the molecular formula C30H26F2N2O6S and a molecular weight of 580.61 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
PubChem CID43901039
Molecular FormulaC30H26F2N2O6S
Molecular Weight580.61 g/mol
Exact Mass580.15
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C30H26F2N2O6S/c31-23-8-4-22(5-9-23)20-40-26-10-6-21(7-11-26)18-33-30(35)19-34(25-3-1-2-24(32)16-25)41(36,37)27-12-13-28-29(17-27)39-15-14-38-28/h1-13,16-17H,14-15,18-20H2,(H,33,35)
InChIKeyOTEFZLONWMUMOG-UHFFFAOYSA-N
XLogP4.83
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43897588
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 30274057
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43892221
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)-4-fluoroanilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767174
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)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43900353
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30244929
N-[4-(cyanomethyl)phenyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30265368

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide (CID 43901039) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
The InChIKey is OTEFZLONWMUMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O6S/c31-23-8-4-22(5-9-23)20-40-26-10-6-21(7-11-26)18-33-30(35)19-34(25-3-1-2-24(32)16-25)41(36,37)27-12-13-28-29(17-27)39-15-14-38-28/h1-13,16-17H,14-15,18-20H2,(H,33,35).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide has a molecular weight of 580.61 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 43901039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).