ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C24H26FNO5S — CID 92502954

IUPACethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC[C@@H]3c3cccc(F)c3)cc2c1C
InChIInChI=1S/C24H26FNO5S/c1-3-30-24(27)23-16(2)20-15-19(11-12-22(20)31-23)32(28,29)26-13-6-4-5-10-21(26)17-8-7-9-18(25)14-17/h7-9,11-12,14-15,21H,3-6,10,13H2,1-2H3/t21-/m1/s1
InChIKeyLHUXLBFIJVTVQD-OAQYLSRUSA-N
MW459.54 g/mol
LogP5.36
Rot. Bonds5

About ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 92502954) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID92502954
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Nameethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC[C@@H]3c3cccc(F)c3)cc2c1C
InChIInChI=1S/C24H26FNO5S/c1-3-30-24(27)23-16(2)20-15-19(11-12-22(20)31-23)32(28,29)26-13-6-4-5-10-21(26)17-8-7-9-18(25)14-17/h7-9,11-12,14-15,21H,3-6,10,13H2,1-2H3/t21-/m1/s1
InChIKeyLHUXLBFIJVTVQD-OAQYLSRUSA-N
XLogP5.36
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
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ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
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ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
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5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
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ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
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(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 92502954) is ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC[C@@H]3c3cccc(F)c3)cc2c1C.
What is the InChIKey of ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is LHUXLBFIJVTVQD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-3-30-24(27)23-16(2)20-15-19(11-12-22(20)31-23)32(28,29)26-13-6-4-5-10-21(26)17-8-7-9-18(25)14-17/h7-9,11-12,14-15,21H,3-6,10,13H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 92502954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).