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

C22H18FN3O4S — CID 166596092

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2n1
InChIInChI=1S/C22H18FN3O4S/c1-13-6-7-14-4-2-5-20(21(14)24-13)31(28,29)25-22(27)19-12-16-17(23)10-15(11-18(16)30-19)26-8-3-9-26/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,27)
InChIKeyMZRMRQRCFDTYDK-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.76
Rot. Bonds4

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

6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166596092) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166596092
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2n1
InChIInChI=1S/C22H18FN3O4S/c1-13-6-7-14-4-2-5-20(21(14)24-13)31(28,29)25-22(27)19-12-16-17(23)10-15(11-18(16)30-19)26-8-3-9-26/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,27)
InChIKeyMZRMRQRCFDTYDK-UHFFFAOYSA-N
XLogP3.76
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (CID 166596092) is 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2n1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is MZRMRQRCFDTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-13-6-7-14-4-2-5-20(21(14)24-13)31(28,29)25-22(27)19-12-16-17(23)10-15(11-18(16)30-19)26-8-3-9-26/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,27).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).