6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C25H27FN2O5S — CID 166595587

IUPAC6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCc1ccc(OC2CCCC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C25H27FN2O5S/c1-2-16-8-9-21(32-18-6-3-4-7-18)24(12-16)34(30,31)27-25(29)23-15-19-20(26)13-17(14-22(19)33-23)28-10-5-11-28/h8-9,12-15,18H,2-7,10-11H2,1H3,(H,27,29)
InChIKeyZHYKDVWLGMGDJB-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.78
Rot. Bonds7

About 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595587) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595587
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCc1ccc(OC2CCCC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C25H27FN2O5S/c1-2-16-8-9-21(32-18-6-3-4-7-18)24(12-16)34(30,31)27-25(29)23-15-19-20(26)13-17(14-22(19)33-23)28-10-5-11-28/h8-9,12-15,18H,2-7,10-11H2,1H3,(H,27,29)
InChIKeyZHYKDVWLGMGDJB-UHFFFAOYSA-N
XLogP4.78
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.78
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-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595587) is 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCc1ccc(OC2CCCC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is ZHYKDVWLGMGDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-2-16-8-9-21(32-18-6-3-4-7-18)24(12-16)34(30,31)27-25(29)23-15-19-20(26)13-17(14-22(19)33-23)28-10-5-11-28/h8-9,12-15,18H,2-7,10-11H2,1H3,(H,27,29).
What are the key properties of 6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(2-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.78, 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-cyclopentyloxy-5-ethylphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).