4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide

C22H17F2N3O4S — CID 166595946

IUPAC4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)c2n1
InChIInChI=1S/C22H17F2N3O4S/c1-12-5-6-13-3-2-4-20(21(13)25-12)32(29,30)26-22(28)19-9-16-17(24)7-15(8-18(16)31-19)27-10-14(23)11-27/h2-9,14H,10-11H2,1H3,(H,26,28)
InChIKeyQJMVVDWXIYMNOK-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.71
Rot. Bonds4

About 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595946) has the molecular formula C22H17F2N3O4S and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595946
Molecular FormulaC22H17F2N3O4S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)c2n1
InChIInChI=1S/C22H17F2N3O4S/c1-12-5-6-13-3-2-4-20(21(13)25-12)32(29,30)26-22(28)19-9-16-17(24)7-15(8-18(16)31-19)27-10-14(23)11-27/h2-9,14H,10-11H2,1H3,(H,26,28)
InChIKeyQJMVVDWXIYMNOK-UHFFFAOYSA-N
XLogP3.71
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-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

CID 166595552
CID 166595552
CID 166595667
CID 166595667
CID 166595703
CID 166595703
CID 166595724
CID 166595724
CID 166595750
CID 166595750
CID 166595786
CID 166595786
CID 166595875
CID 166595875
CID 166595876
CID 166595876
CID 166595912
CID 166595912
CID 166595942
CID 166595942
CID 166595955
CID 166595955
CID 166596001
CID 166596001

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595946) is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)c2n1.
What is the InChIKey of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is QJMVVDWXIYMNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4S/c1-12-5-6-13-3-2-4-20(21(13)25-12)32(29,30)26-22(28)19-9-16-17(24)7-15(8-18(16)31-19)27-10-14(23)11-27/h2-9,14H,10-11H2,1H3,(H,26,28).
What are the key properties of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 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-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).