N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide

C20H16F2N2O6S — CID 166595577

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2c1OCCO2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C20H16F2N2O6S/c21-11-9-24(10-11)12-6-14(22)13-8-17(30-16(13)7-12)20(25)23-31(26,27)18-3-1-2-15-19(18)29-5-4-28-15/h1-3,6-8,11H,4-5,9-10H2,(H,23,25)
InChIKeySXBGCCGKZYBBJD-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.62
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide (PubChem CID 166595577) has the molecular formula C20H16F2N2O6S and a molecular weight of 450.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
PubChem CID166595577
Molecular FormulaC20H16F2N2O6S
Molecular Weight450.42 g/mol
Exact Mass450.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2c1OCCO2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C20H16F2N2O6S/c21-11-9-24(10-11)12-6-14(22)13-8-17(30-16(13)7-12)20(25)23-31(26,27)18-3-1-2-15-19(18)29-5-4-28-15/h1-3,6-8,11H,4-5,9-10H2,(H,23,25)
InChIKeySXBGCCGKZYBBJD-UHFFFAOYSA-N
XLogP2.62
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

WO2022081807, Example 201
CID 166595992
WO2022081807, Example 212
CID 166595571
WO2022081807, Example 75
CID 166595586
WO2022081807, Example 3
CID 166595587
WO2022081807, Example 58
CID 166595599
WO2022081807, Example 78
CID 166595607
WO2022081807, Example 210
CID 166595622
WO2022081807, Example 127
CID 166595635
WO2022081807, Example 61
CID 166595641
WO2022081807, Example 227
CID 166595646
WO2022081807, Example 23
CID 166595652
WO2022081807, Example 215
CID 166595682

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide (CID 166595577) is N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1cccc2c1OCCO2)c1cc2c(F)cc(N3CC(F)C3)cc2o1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
The InChIKey is SXBGCCGKZYBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O6S/c21-11-9-24(10-11)12-6-14(22)13-8-17(30-16(13)7-12)20(25)23-31(26,27)18-3-1-2-15-19(18)29-5-4-28-15/h1-3,6-8,11H,4-5,9-10H2,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).