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

C24H19FN2O4S — CID 166596283

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C24H19FN2O4S/c25-20-13-17(27-11-6-12-27)14-21-19(20)15-22(31-21)24(28)26-32(29,30)23-10-5-4-9-18(23)16-7-2-1-3-8-16/h1-5,7-10,13-15H,6,11-12H2,(H,26,28)
InChIKeyPQEGNWLJEGZWJX-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.57
Rot. Bonds5

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

6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166596283) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166596283
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C24H19FN2O4S/c25-20-13-17(27-11-6-12-27)14-21-19(20)15-22(31-21)24(28)26-32(29,30)23-10-5-4-9-18(23)16-7-2-1-3-8-16/h1-5,7-10,13-15H,6,11-12H2,(H,26,28)
InChIKeyPQEGNWLJEGZWJX-UHFFFAOYSA-N
XLogP4.57
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-[(4'-Difluoromethoxy-biphenyl-4-ylamino)-methyl]-5-methyl-furan-2-carbonyl)-2-methyl-benzenesulphonamide
CID 18444619
(S)-3-methyl-2-(4''-(3-methyl-4-(methylamino)benzofuran-2-carboxamido)biphenyl-4-ylsulfonamido)butanoic acid
CID 11168614
(S)-2-(4''-(4-amino-3-methylbenzofuran-2-carboxamido)biphenyl-4-ylsulfonamido)-3-methylbutanoic acid
CID 11226189
(S)-2-(4''-(4-(dimethylamino)-3-methylbenzofuran-2-carboxamido)biphenyl-4-ylsulfonamido)-3-methylbutanoic acid
CID 11284255
N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-yl}sulfonyl)glycine
CID 11419551
(S)-2-(4''-(4-acetamido-3-methylbenzofuran-2-carboxamido)biphenyl-4-ylsulfonamido)-3-methylbutanoic acid
CID 11753351
N-[4-(biphenyl-4-ylaminomethyl)-5-methyl-furan-2-carbonyl]-2-methyl-benzenesulphonamide
CID 18444629
WO2022081807, Example 201
CID 166595992
N-([1,1'-Biphenyl]-2-ylsulfonyl)-6-(dimethylamino)-2-benzofurancarboxamide
CID 155244935
N-(3,4-Difluorophenyl)-3-methyl-5-(piperidine-1-sulfonyl)-1-benzofuran-2-carboxamide
CID 3530970
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4251401
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-benzofuran-2-carboxamide
CID 5129096

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide (CID 166596283) is 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is PQEGNWLJEGZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c25-20-13-17(27-11-6-12-27)14-21-19(20)15-22(31-21)24(28)26-32(29,30)23-10-5-4-9-18(23)16-7-2-1-3-8-16/h1-5,7-10,13-15H,6,11-12H2,(H,26,28).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).