6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide

C20H16FN3O4S — CID 166595724

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1c[nH]c2ccccc12)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H16FN3O4S/c21-15-8-12(24-6-3-7-24)9-17-14(15)10-18(28-17)20(25)23-29(26,27)19-11-22-16-5-2-1-4-13(16)19/h1-2,4-5,8-11,22H,3,6-7H2,(H,23,25)
InChIKeyGEONLFWVJUMVKX-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.38
Rot. Bonds4

About 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide (PubChem CID 166595724) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide
PubChem CID166595724
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1c[nH]c2ccccc12)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H16FN3O4S/c21-15-8-12(24-6-3-7-24)9-17-14(15)10-18(28-17)20(25)23-29(26,27)19-11-22-16-5-2-1-4-13(16)19/h1-2,4-5,8-11,22H,3,6-7H2,(H,23,25)
InChIKeyGEONLFWVJUMVKX-UHFFFAOYSA-N
XLogP3.38
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide (CID 166595724) is 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1c[nH]c2ccccc12)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide?
The InChIKey is GEONLFWVJUMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c21-15-8-12(24-6-3-7-24)9-17-14(15)10-18(28-17)20(25)23-29(26,27)19-11-22-16-5-2-1-4-13(16)19/h1-2,4-5,8-11,22H,3,6-7H2,(H,23,25).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-(1H-indol-3-ylsulfonyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).