6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C23H25FN2O5S — CID 166595652

IUPAC6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1cccc(C(C)C)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C23H25FN2O5S/c1-4-30-19-8-5-7-16(14(2)3)22(19)32(28,29)25-23(27)21-13-17-18(24)11-15(12-20(17)31-21)26-9-6-10-26/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,25,27)
InChIKeyXMISPWBZROLNTM-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.42
Rot. Bonds7

About 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595652) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595652
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1cccc(C(C)C)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C23H25FN2O5S/c1-4-30-19-8-5-7-16(14(2)3)22(19)32(28,29)25-23(27)21-13-17-18(24)11-15(12-20(17)31-21)26-9-6-10-26/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,25,27)
InChIKeyXMISPWBZROLNTM-UHFFFAOYSA-N
XLogP4.42
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595652) is 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1cccc(C(C)C)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is XMISPWBZROLNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-4-30-19-8-5-7-16(14(2)3)22(19)32(28,29)25-23(27)21-13-17-18(24)11-15(12-20(17)31-21)26-9-6-10-26/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,25,27).
What are the key properties of 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-(2-ethoxy-6-propan-2-ylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).