6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C21H15ClFN3O4S — CID 166595912

IUPAC6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2ccc(Cl)nc12)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C21H15ClFN3O4S/c22-19-6-5-12-3-1-4-18(20(12)24-19)31(28,29)25-21(27)17-11-14-15(23)9-13(10-16(14)30-17)26-7-2-8-26/h1,3-6,9-11H,2,7-8H2,(H,25,27)
InChIKeySNJRIQILRMKVTB-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.10
Rot. Bonds4

About 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595912) has the molecular formula C21H15ClFN3O4S and a molecular weight of 459.89 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595912
Molecular FormulaC21H15ClFN3O4S
Molecular Weight459.89 g/mol
Exact Mass459.05
IUPAC Name6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2ccc(Cl)nc12)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C21H15ClFN3O4S/c22-19-6-5-12-3-1-4-18(20(12)24-19)31(28,29)25-21(27)17-11-14-15(23)9-13(10-16(14)30-17)26-7-2-8-26/h1,3-6,9-11H,2,7-8H2,(H,25,27)
InChIKeySNJRIQILRMKVTB-UHFFFAOYSA-N
XLogP4.10
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595912) is 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1cccc2ccc(Cl)nc12)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is SNJRIQILRMKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4S/c22-19-6-5-12-3-1-4-18(20(12)24-19)31(28,29)25-21(27)17-11-14-15(23)9-13(10-16(14)30-17)26-7-2-8-26/h1,3-6,9-11H,2,7-8H2,(H,25,27).
What are the key properties of 6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 459.89 g/mol, XLogP of 4.10, 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-(2-chloroquinolin-8-yl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).