4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide

C18H16FNO6S — CID 75415643

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H16FNO6S/c19-13-3-1-2-4-17(13)27(23,24)20-18(22)8-6-14(21)12-5-7-15-16(11-12)26-10-9-25-15/h1-5,7,11H,6,8-10H2,(H,20,22)
InChIKeyMENQGTZDGNDNAW-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.06
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide (PubChem CID 75415643) has the molecular formula C18H16FNO6S and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide
PubChem CID75415643
Molecular FormulaC18H16FNO6S
Molecular Weight393.39 g/mol
Exact Mass393.07
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H16FNO6S/c19-13-3-1-2-4-17(13)27(23,24)20-18(22)8-6-14(21)12-5-7-15-16(11-12)26-10-9-25-15/h1-5,7,11H,6,8-10H2,(H,20,22)
InChIKeyMENQGTZDGNDNAW-UHFFFAOYSA-N
XLogP2.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibenzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55334437
N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 134059437
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 51155427
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide
CID 36558799
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
2-(benzenesulfonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 975410

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide (CID 75415643) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide?
The InChIKey is MENQGTZDGNDNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6S/c19-13-3-1-2-4-17(13)27(23,24)20-18(22)8-6-14(21)12-5-7-15-16(11-12)26-10-9-25-15/h1-5,7,11H,6,8-10H2,(H,20,22).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide has a molecular weight of 393.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide is sourced from PubChem (CID 75415643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).