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

C20H20FN3O4S — CID 166595875

IUPAC6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1cccnc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H20FN3O4S/c1-12(2)14-5-3-6-22-20(14)29(26,27)23-19(25)18-11-15-16(21)9-13(10-17(15)28-18)24-7-4-8-24/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,25)
InChIKeyDPJLHLMQQRPZPT-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.42
Rot. Bonds5

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

6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide (PubChem CID 166595875) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide
PubChem CID166595875
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1cccnc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H20FN3O4S/c1-12(2)14-5-3-6-22-20(14)29(26,27)23-19(25)18-11-15-16(21)9-13(10-17(15)28-18)24-7-4-8-24/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,25)
InChIKeyDPJLHLMQQRPZPT-UHFFFAOYSA-N
XLogP3.42
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide (CID 166595875) is 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide is CC(C)c1cccnc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide?
The InChIKey is DPJLHLMQQRPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-12(2)14-5-3-6-22-20(14)29(26,27)23-19(25)18-11-15-16(21)9-13(10-17(15)28-18)24-7-4-8-24/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,25).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-[(3-propan-2-yl-2-pyridinyl)sulfonyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).