6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide

C19H17FN2O4S — CID 167018608

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
SMILESCc1cccc(O)c1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C19H17FN2O4S/c1-11-4-2-5-15(23)18(11)27(25)21-19(24)17-10-13-14(20)8-12(9-16(13)26-17)22-6-3-7-22/h2,4-5,8-10,23H,3,6-7H2,1H3,(H,21,24)
InChIKeySGENKXYOPPCLTE-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.25
Rot. Bonds4

About 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide (PubChem CID 167018608) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
PubChem CID167018608
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
SMILESCc1cccc(O)c1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C19H17FN2O4S/c1-11-4-2-5-15(23)18(11)27(25)21-19(24)17-10-13-14(20)8-12(9-16(13)26-17)22-6-3-7-22/h2,4-5,8-10,23H,3,6-7H2,1H3,(H,21,24)
InChIKeySGENKXYOPPCLTE-UHFFFAOYSA-N
XLogP3.25
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide (CID 167018608) is 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide is Cc1cccc(O)c1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide?
The InChIKey is SGENKXYOPPCLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-11-4-2-5-15(23)18(11)27(25)21-19(24)17-10-13-14(20)8-12(9-16(13)26-17)22-6-3-7-22/h2,4-5,8-10,23H,3,6-7H2,1H3,(H,21,24).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167018608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).