6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide

C17H13BrFN3O4S — CID 166595971

IUPAC6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ncccc1Br)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C17H13BrFN3O4S/c18-12-3-1-4-20-17(12)27(24,25)21-16(23)15-9-11-13(19)7-10(8-14(11)26-15)22-5-2-6-22/h1,3-4,7-9H,2,5-6H2,(H,21,23)
InChIKeyHHFWNDVUTMUMAG-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.06
Rot. Bonds4

About 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595971) has the molecular formula C17H13BrFN3O4S and a molecular weight of 454.28 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595971
Molecular FormulaC17H13BrFN3O4S
Molecular Weight454.28 g/mol
Exact Mass452.98
IUPAC Name6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ncccc1Br)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C17H13BrFN3O4S/c18-12-3-1-4-20-17(12)27(24,25)21-16(23)15-9-11-13(19)7-10(8-14(11)26-15)22-5-2-6-22/h1,3-4,7-9H,2,5-6H2,(H,21,23)
InChIKeyHHFWNDVUTMUMAG-UHFFFAOYSA-N
XLogP3.06
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.06
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-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide (CID 166595971) is 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1ncccc1Br)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is HHFWNDVUTMUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O4S/c18-12-3-1-4-20-17(12)27(24,25)21-16(23)15-9-11-13(19)7-10(8-14(11)26-15)22-5-2-6-22/h1,3-4,7-9H,2,5-6H2,(H,21,23).
What are the key properties of 6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 3.06, 4 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-[(3-bromo-2-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).