4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide

C22H20F2N2O4S — CID 166595837

IUPAC4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2c1CCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C22H20F2N2O4S/c23-14-11-26(12-14)15-8-18(24)17-10-20(30-19(17)9-15)22(27)25-31(28,29)21-7-3-5-13-4-1-2-6-16(13)21/h3,5,7-10,14H,1-2,4,6,11-12H2,(H,25,27)
InChIKeyKNHONKKODSBMGZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.73
Rot. Bonds4

About 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide (PubChem CID 166595837) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide
PubChem CID166595837
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2c1CCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C22H20F2N2O4S/c23-14-11-26(12-14)15-8-18(24)17-10-20(30-19(17)9-15)22(27)25-31(28,29)21-7-3-5-13-4-1-2-6-16(13)21/h3,5,7-10,14H,1-2,4,6,11-12H2,(H,25,27)
InChIKeyKNHONKKODSBMGZ-UHFFFAOYSA-N
XLogP3.73
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide (CID 166595837) is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1cccc2c1CCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1.
What is the InChIKey of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide?
The InChIKey is KNHONKKODSBMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c23-14-11-26(12-14)15-8-18(24)17-10-20(30-19(17)9-15)22(27)25-31(28,29)21-7-3-5-13-4-1-2-6-16(13)21/h3,5,7-10,14H,1-2,4,6,11-12H2,(H,25,27).
What are the key properties of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide?
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).