4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide

C22H22F2N2O5S — CID 166596427

IUPAC4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc(OC(C)C)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CC(F)C4)cc3o2)c1
InChIInChI=1S/C22H22F2N2O5S/c1-12(2)30-18-5-4-13(3)6-21(18)32(28,29)25-22(27)20-9-16-17(24)7-15(8-19(16)31-20)26-10-14(23)11-26/h4-9,12,14H,10-11H2,1-3H3,(H,25,27)
InChIKeyURTZZHABHZTHSL-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.94
Rot. Bonds6

About 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166596427) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166596427
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1ccc(OC(C)C)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CC(F)C4)cc3o2)c1
InChIInChI=1S/C22H22F2N2O5S/c1-12(2)30-18-5-4-13(3)6-21(18)32(28,29)25-22(27)20-9-16-17(24)7-15(8-19(16)31-20)26-10-14(23)11-26/h4-9,12,14H,10-11H2,1-3H3,(H,25,27)
InChIKeyURTZZHABHZTHSL-UHFFFAOYSA-N
XLogP3.94
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
CID 166596385
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide
CID 166595837
(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
CID 166596572
6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596471
6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596494
6-cyclopropyl-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 166596093
6-bromo-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234510
6-(dimethylamino)-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234416
6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018212
6-(dimethylamino)-N-(5-methyl-2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155233912
6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018608
6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018583

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide (CID 166596427) is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide is Cc1ccc(OC(C)C)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CC(F)C4)cc3o2)c1.
What is the InChIKey of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is URTZZHABHZTHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5S/c1-12(2)30-18-5-4-13(3)6-21(18)32(28,29)25-22(27)20-9-16-17(24)7-15(8-19(16)31-20)26-10-14(23)11-26/h4-9,12,14H,10-11H2,1-3H3,(H,25,27).
What are the key properties of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).