4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide

C21H19F2N3O4S — CID 166595703

IUPAC4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2c1NCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C21H19F2N3O4S/c22-13-10-26(11-13)14-7-16(23)15-9-18(30-17(15)8-14)21(27)25-31(28,29)19-5-1-3-12-4-2-6-24-20(12)19/h1,3,5,7-9,13,24H,2,4,6,10-11H2,(H,25,27)
InChIKeyMFZQCBFRQWDTFT-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.21
Rot. Bonds4

About 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide (PubChem CID 166595703) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide
PubChem CID166595703
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2c1NCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C21H19F2N3O4S/c22-13-10-26(11-13)14-7-16(23)15-9-18(30-17(15)8-14)21(27)25-31(28,29)19-5-1-3-12-4-2-6-24-20(12)19/h1,3,5,7-9,13,24H,2,4,6,10-11H2,(H,25,27)
InChIKeyMFZQCBFRQWDTFT-UHFFFAOYSA-N
XLogP3.21
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide (CID 166595703) is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1cccc2c1NCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1.
What is the InChIKey of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide?
The InChIKey is MFZQCBFRQWDTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c22-13-10-26(11-13)14-7-16(23)15-9-18(30-17(15)8-14)21(27)25-31(28,29)19-5-1-3-12-4-2-6-24-20(12)19/h1,3,5,7-9,13,24H,2,4,6,10-11H2,(H,25,27).
What are the key properties of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide?
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylsulfonyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).