5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C32H33BF2N2O6S — CID 71258701

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESB1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CS(=O)(=O)NC3=C(C=C4C(=C3)OC(=C4C(=O)NC)C5=CC=C(C=C5)F)C6CC6)F
InChIInChI=1S/C32H33BF2N2O6S/c1-31(2)32(3,4)43-33(42-31)21-11-8-20(25(35)14-21)17-44(39,40)37-26-16-27-24(15-23(26)18-6-7-18)28(30(38)36-5)29(41-27)19-9-12-22(34)13-10-19/h8-16,18,37H,6-7,17H2,1-5H3,(H,36,38)
InChIKeyOPMBIXACOHXRBZ-UHFFFAOYSA-N
MW622.50 g/mol
LogP—
Rot. Bonds8

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71258701) has the molecular formula C32H33BF2N2O6S and a molecular weight of 622.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71258701
Molecular FormulaC32H33BF2N2O6S
Molecular Weight622.50 g/mol
Exact Mass622.21
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESB1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CS(=O)(=O)NC3=C(C=C4C(=C3)OC(=C4C(=O)NC)C5=CC=C(C=C5)F)C6CC6)F
InChIInChI=1S/C32H33BF2N2O6S/c1-31(2)32(3,4)43-33(42-31)21-11-8-20(25(35)14-21)17-44(39,40)37-26-16-27-24(15-23(26)18-6-7-18)28(30(38)36-5)29(41-27)19-9-12-22(34)13-10-19/h8-16,18,37H,6-7,17H2,1-5H3,(H,36,38)
InChIKeyOPMBIXACOHXRBZ-UHFFFAOYSA-N
XLogP—
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity1140

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 71258701) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CS(=O)(=O)NC3=C(C=C4C(=C3)OC(=C4C(=O)NC)C5=CC=C(C=C5)F)C6CC6)F.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is OPMBIXACOHXRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BF2N2O6S/c1-31(2)32(3,4)43-33(42-31)21-11-8-20(25(35)14-21)17-44(39,40)37-26-16-27-24(15-23(26)18-6-7-18)28(30(38)36-5)29(41-27)19-9-12-22(34)13-10-19/h8-16,18,37H,6-7,17H2,1-5H3,(H,36,38).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 622.50 g/mol, XLogP of not available, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71258701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).