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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)c(C3CC3)cc12
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
LogP5.86
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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)c(C3CC3)cc12
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
XLogP5.86
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]propylsulfonylamino]-1-benzofuran-3-carboxamide
CID 67354772
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67352773
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258318
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761
2-(4-fluorophenyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
CID 59275475
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 71258768
2-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71258828
6-[2-[4-bromo-3-(trifluoromethyl)phenyl]ethylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67354766
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
CID 67353909
methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate
CID 71258696
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 139298301

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 CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)c(C3CC3)cc12.
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 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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).