6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide

C25H20F2N2O5S — CID 166595908

IUPAC6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2cccc(F)c2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C25H20F2N2O5S/c1-33-21-7-6-16(15-4-2-5-17(26)10-15)11-24(21)35(31,32)28-25(30)23-14-19-20(27)12-18(13-22(19)34-23)29-8-3-9-29/h2,4-7,10-14H,3,8-9H2,1H3,(H,28,30)
InChIKeyQSCBMZCQTTUJLT-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.72
Rot. Bonds6

About 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595908) has the molecular formula C25H20F2N2O5S and a molecular weight of 498.51 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595908
Molecular FormulaC25H20F2N2O5S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2cccc(F)c2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C25H20F2N2O5S/c1-33-21-7-6-16(15-4-2-5-17(26)10-15)11-24(21)35(31,32)28-25(30)23-14-19-20(27)12-18(13-22(19)34-23)29-8-3-9-29/h2,4-7,10-14H,3,8-9H2,1H3,(H,28,30)
InChIKeyQSCBMZCQTTUJLT-UHFFFAOYSA-N
XLogP4.72
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.72
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-methyl-2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 166596427
6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596494
6-(azetidin-1-yl)-4-fluoro-N-(2-methoxy-5-morpholin-4-ylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018574
6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018212
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-(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
6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018142
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595667
1-[3-(3-fluoro-4-methoxyphenyl)phenyl]pyrrolidine
CID 168514944

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide (CID 166595908) is 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide is COc1ccc(-c2cccc(F)c2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is QSCBMZCQTTUJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O5S/c1-33-21-7-6-16(15-4-2-5-17(26)10-15)11-24(21)35(31,32)28-25(30)23-14-19-20(27)12-18(13-22(19)34-23)29-8-3-9-29/h2,4-7,10-14H,3,8-9H2,1H3,(H,28,30).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).