6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide

C22H21FN2O4S — CID 167018212

IUPAC6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C2CC2)cc1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C22H21FN2O4S/c1-28-18-6-5-14(13-3-4-13)9-21(18)30(27)24-22(26)20-12-16-17(23)10-15(11-19(16)29-20)25-7-2-8-25/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,26)
InChIKeyTXLWGERKCXGLQD-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.12
Rot. Bonds6

About 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 167018212) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID167018212
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C2CC2)cc1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C22H21FN2O4S/c1-28-18-6-5-14(13-3-4-13)9-21(18)30(27)24-22(26)20-12-16-17(23)10-15(11-19(16)29-20)25-7-2-8-25/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,26)
InChIKeyTXLWGERKCXGLQD-UHFFFAOYSA-N
XLogP4.12
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(azetidin-1-yl)-4-fluoro-N-(2-methoxy-5-morpholin-4-ylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018574
6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018608
6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595908
6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596494
6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 167007231
6-cyclopropyl-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 166596093
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
2-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143639
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-7-methoxy-4-oxochromene-2-carboxamide
CID 11633561
1-[3-fluoro-5-(methylaminomethyl)phenyl]piperidine-4-carboxamide
CID 106530749

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide (CID 167018212) is 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide is COc1ccc(C2CC2)cc1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is TXLWGERKCXGLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-28-18-6-5-14(13-3-4-13)9-21(18)30(27)24-22(26)20-12-16-17(23)10-15(11-19(16)29-20)25-7-2-8-25/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,26).
What are the key properties of 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167018212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).