(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide

C21H20FN3O6S — CID 166596572

IUPAC(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
SMILESCCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC[C@@H]3C(N)=O)cc2o1
InChIInChI=1S/C21H20FN3O6S/c1-2-30-16-5-3-4-6-19(16)32(28,29)24-21(27)18-11-13-14(22)9-12(10-17(13)31-18)25-8-7-15(25)20(23)26/h3-6,9-11,15H,2,7-8H2,1H3,(H2,23,26)(H,24,27)/t15-/m1/s1
InChIKeySDQKGMVCOKDTNT-OAHLLOKOSA-N
MW461.47 g/mol
LogP2.15
Rot. Bonds7

About (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide

(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide (PubChem CID 166596572) has the molecular formula C21H20FN3O6S and a molecular weight of 461.47 g/mol. Its IUPAC name is (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
PubChem CID166596572
Molecular FormulaC21H20FN3O6S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
SMILESCCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC[C@@H]3C(N)=O)cc2o1
InChIInChI=1S/C21H20FN3O6S/c1-2-30-16-5-3-4-6-19(16)32(28,29)24-21(27)18-11-13-14(22)9-12(10-17(13)31-18)25-8-7-15(25)20(23)26/h3-6,9-11,15H,2,7-8H2,1H3,(H2,23,26)(H,24,27)/t15-/m1/s1
InChIKeySDQKGMVCOKDTNT-OAHLLOKOSA-N
XLogP2.15
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-bromo-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234510
6-cyclopropyl-4-(dimethylamino)-N-(2-ethoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 166595651
6-(dimethylamino)-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234416
6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
6-(dimethylamino)-N-(2-ethoxyphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 155234881
6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596471
6-cyclopropyl-N-(2-ethoxyphenyl)sulfonyl-4-imidazol-1-yl-1-benzofuran-2-carboxamide
CID 166596042
6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595908
6-cyclopropyl-N-(2-ethoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167006960
4-fluoro-6-(3-fluoroazetidin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-1-benzofuran-2-carboxamide
CID 166595837

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide (CID 166596572) is (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide is CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC[C@@H]3C(N)=O)cc2o1.
What is the InChIKey of (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide?
The InChIKey is SDQKGMVCOKDTNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20FN3O6S/c1-2-30-16-5-3-4-6-19(16)32(28,29)24-21(27)18-11-13-14(22)9-12(10-17(13)31-18)25-8-7-15(25)20(23)26/h3-6,9-11,15H,2,7-8H2,1H3,(H2,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide?
(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide is sourced from PubChem (CID 166596572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).