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

C22H18FN3O4S — CID 166595552

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c2ncccc2c1
InChIInChI=1S/C22H18FN3O4S/c1-13-8-14-4-2-5-24-21(14)20(9-13)31(28,29)25-22(27)19-12-16-17(23)10-15(11-18(16)30-19)26-6-3-7-26/h2,4-5,8-12H,3,6-7H2,1H3,(H,25,27)
InChIKeyMULGWUNVOOPGNL-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.76
Rot. Bonds4

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

6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595552) 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-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595552
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c2ncccc2c1
InChIInChI=1S/C22H18FN3O4S/c1-13-8-14-4-2-5-24-21(14)20(9-13)31(28,29)25-22(27)19-12-16-17(23)10-15(11-18(16)30-19)26-6-3-7-26/h2,4-5,8-12H,3,6-7H2,1H3,(H,25,27)
InChIKeyMULGWUNVOOPGNL-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-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595552) is 6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is Cc1cc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c2ncccc2c1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is MULGWUNVOOPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-13-8-14-4-2-5-24-21(14)20(9-13)31(28,29)25-22(27)19-12-16-17(23)10-15(11-18(16)30-19)26-6-3-7-26/h2,4-5,8-12H,3,6-7H2,1H3,(H,25,27).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(6-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-(6-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).