5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C28H26BFN2O6S — CID 67354072

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H26BFN2O6S/c1-31-28(33)26-22-12-21(17-4-5-17)24(13-25(22)38-27(26)18-6-8-20(30)9-7-18)32(39(2,35)36)14-16-3-10-23-19(11-16)15-37-29(23)34/h3,6-13,17,34H,4-5,14-15H2,1-2H3,(H,31,33)
InChIKeyQUQGHYUYOLTRDV-UHFFFAOYSA-N
MW548.40 g/mol
LogP3.66
Rot. Bonds7

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67354072) has the molecular formula C28H26BFN2O6S and a molecular weight of 548.40 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67354072
Molecular FormulaC28H26BFN2O6S
Molecular Weight548.40 g/mol
Exact Mass548.16
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H26BFN2O6S/c1-31-28(33)26-22-12-21(17-4-5-17)24(13-25(22)38-27(26)18-6-8-20(30)9-7-18)32(39(2,35)36)14-16-3-10-23-19(11-16)15-37-29(23)34/h3,6-13,17,34H,4-5,14-15H2,1-2H3,(H,31,33)
InChIKeyQUQGHYUYOLTRDV-UHFFFAOYSA-N
XLogP3.66
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 67354072) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is QUQGHYUYOLTRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BFN2O6S/c1-31-28(33)26-22-12-21(17-4-5-17)24(13-25(22)38-27(26)18-6-8-20(30)9-7-18)32(39(2,35)36)14-16-3-10-23-19(11-16)15-37-29(23)34/h3,6-13,17,34H,4-5,14-15H2,1-2H3,(H,31,33).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 548.40 g/mol, XLogP of 3.66, 7 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-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67354072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).