6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide

C23H17F3N2O4S — CID 166596001

IUPAC6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(C(F)(F)F)cc(C5CC5)cc4o3)c2n1
InChIInChI=1S/C23H17F3N2O4S/c1-12-5-6-14-3-2-4-20(21(14)27-12)33(30,31)28-22(29)19-11-16-17(23(24,25)26)9-15(13-7-8-13)10-18(16)32-19/h2-6,9-11,13H,7-8H2,1H3,(H,28,29)
InChIKeyXGZWWVOYBHRFHY-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.30
Rot. Bonds4

About 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide

6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 166596001) has the molecular formula C23H17F3N2O4S and a molecular weight of 474.46 g/mol. Its IUPAC name is 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
PubChem CID166596001
Molecular FormulaC23H17F3N2O4S
Molecular Weight474.46 g/mol
Exact Mass474.09
IUPAC Name6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(C(F)(F)F)cc(C5CC5)cc4o3)c2n1
InChIInChI=1S/C23H17F3N2O4S/c1-12-5-6-14-3-2-4-20(21(14)27-12)33(30,31)28-22(29)19-11-16-17(23(24,25)26)9-15(13-7-8-13)10-18(16)32-19/h2-6,9-11,13H,7-8H2,1H3,(H,28,29)
InChIKeyXGZWWVOYBHRFHY-UHFFFAOYSA-N
XLogP5.30
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 166596001) is 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide is Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(C(F)(F)F)cc(C5CC5)cc4o3)c2n1.
What is the InChIKey of 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The InChIKey is XGZWWVOYBHRFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S/c1-12-5-6-14-3-2-4-20(21(14)27-12)33(30,31)28-22(29)19-11-16-17(23(24,25)26)9-15(13-7-8-13)10-18(16)32-19/h2-6,9-11,13H,7-8H2,1H3,(H,28,29).
What are the key properties of 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).