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

C23H20FN3O4S — CID 166595942

IUPAC4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5C)cc4o3)c2n1
InChIInChI=1S/C23H20FN3O4S/c1-13-6-7-15-4-3-5-21(22(15)25-13)32(29,30)26-23(28)20-12-17-18(24)10-16(11-19(17)31-20)27-9-8-14(27)2/h3-7,10-12,14H,8-9H2,1-2H3,(H,26,28)
InChIKeyYRZDUPUYVHKZNY-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.15
Rot. Bonds4

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

4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595942) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595942
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5C)cc4o3)c2n1
InChIInChI=1S/C23H20FN3O4S/c1-13-6-7-15-4-3-5-21(22(15)25-13)32(29,30)26-23(28)20-12-17-18(24)10-16(11-19(17)31-20)27-9-8-14(27)2/h3-7,10-12,14H,8-9H2,1-2H3,(H,26,28)
InChIKeyYRZDUPUYVHKZNY-UHFFFAOYSA-N
XLogP4.15
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595942) is 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5C)cc4o3)c2n1.
What is the InChIKey of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is YRZDUPUYVHKZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-13-6-7-15-4-3-5-21(22(15)25-13)32(29,30)26-23(28)20-12-17-18(24)10-16(11-19(17)31-20)27-9-8-14(27)2/h3-7,10-12,14H,8-9H2,1-2H3,(H,26,28).
What are the key properties of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).