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

C25H21FN2O4S — CID 166595906

IUPAC4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCC1CCN1c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIInChI=1S/C25H21FN2O4S/c1-16-11-12-28(16)18-13-21(26)20-15-23(32-22(20)14-18)25(29)27-33(30,31)24-10-6-5-9-19(24)17-7-3-2-4-8-17/h2-10,13-16H,11-12H2,1H3,(H,27,29)
InChIKeyCHLVIAYKPQFDEP-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.96
Rot. Bonds5

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

4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595906) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595906
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCC1CCN1c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIInChI=1S/C25H21FN2O4S/c1-16-11-12-28(16)18-13-21(26)20-15-23(32-22(20)14-18)25(29)27-33(30,31)24-10-6-5-9-19(24)17-7-3-2-4-8-17/h2-10,13-16H,11-12H2,1H3,(H,27,29)
InChIKeyCHLVIAYKPQFDEP-UHFFFAOYSA-N
XLogP4.96
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595906) is 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide is CC1CCN1c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1.
What is the InChIKey of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is CHLVIAYKPQFDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-16-11-12-28(16)18-13-21(26)20-15-23(32-22(20)14-18)25(29)27-33(30,31)24-10-6-5-9-19(24)17-7-3-2-4-8-17/h2-10,13-16H,11-12H2,1H3,(H,27,29).
What are the key properties of 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(2-methylazetidin-1-yl)-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).