4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide

C22H17F2N3O4S2 — CID 166595667

IUPAC4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)cc2)cs1
InChIInChI=1S/C22H17F2N3O4S2/c1-12-25-19(11-32-12)13-2-4-16(5-3-13)33(29,30)26-22(28)21-8-17-18(24)6-15(7-20(17)31-21)27-9-14(23)10-27/h2-8,11,14H,9-10H2,1H3,(H,26,28)
InChIKeyWECQVWYOUKOCIR-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.28
Rot. Bonds5

About 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595667) has the molecular formula C22H17F2N3O4S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595667
Molecular FormulaC22H17F2N3O4S2
Molecular Weight489.53 g/mol
Exact Mass489.06
IUPAC Name4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)cc2)cs1
InChIInChI=1S/C22H17F2N3O4S2/c1-12-25-19(11-32-12)13-2-4-16(5-3-13)33(29,30)26-22(28)21-8-17-18(24)6-15(7-20(17)31-21)27-9-14(23)10-27/h2-8,11,14H,9-10H2,1H3,(H,26,28)
InChIKeyWECQVWYOUKOCIR-UHFFFAOYSA-N
XLogP4.28
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfanyl-1-benzofuran-2-carboxamide
CID 167018560
6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596494
N-methyl-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 134350753
4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 43173625
6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595908
4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
CID 118293667
4-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzenesulfonamide
CID 108780120
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidine-4-carboxamide
CID 24509082
5-bromo-2-fluoro-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 8534184
N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylsulfamoyl]phenyl]acetamide
CID 108780119
2-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazole
CID 5121126
1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea
CID 24751655

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide (CID 166595667) is 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide is Cc1nc(-c2ccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CC(F)C5)cc4o3)cc2)cs1.
What is the InChIKey of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is WECQVWYOUKOCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4S2/c1-12-25-19(11-32-12)13-2-4-16(5-3-13)33(29,30)26-22(28)21-8-17-18(24)6-15(7-20(17)31-21)27-9-14(23)10-27/h2-8,11,14H,9-10H2,1H3,(H,26,28).
What are the key properties of 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).