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

C23H18F3N3O4S — CID 166596019

IUPAC6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5C(F)F)cc4o3)c2n1
InChIInChI=1S/C23H18F3N3O4S/c1-12-5-6-13-3-2-4-20(21(13)27-12)34(31,32)28-23(30)19-11-15-16(24)9-14(10-18(15)33-19)29-8-7-17(29)22(25)26/h2-6,9-11,17,22H,7-8H2,1H3,(H,28,30)
InChIKeyQGTJILNCFKSHOW-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.39
Rot. Bonds5

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

6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166596019) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166596019
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5C(F)F)cc4o3)c2n1
InChIInChI=1S/C23H18F3N3O4S/c1-12-5-6-13-3-2-4-20(21(13)27-12)34(31,32)28-23(30)19-11-15-16(24)9-14(10-18(15)33-19)29-8-7-17(29)22(25)26/h2-6,9-11,17,22H,7-8H2,1H3,(H,28,30)
InChIKeyQGTJILNCFKSHOW-UHFFFAOYSA-N
XLogP4.39
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide (CID 166596019) is 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-[2-(difluoromethyl)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(N5CCC5C(F)F)cc4o3)c2n1.
What is the InChIKey of 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is QGTJILNCFKSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-12-5-6-13-3-2-4-20(21(13)27-12)34(31,32)28-23(30)19-11-15-16(24)9-14(10-18(15)33-19)29-8-7-17(29)22(25)26/h2-6,9-11,17,22H,7-8H2,1H3,(H,28,30).
What are the key properties of 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide?
6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)azetidin-1-yl]-4-fluoro-N-(2-methylquinolin-8-yl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).