6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

C37H54BFN2O7SSi — CID 123875108

IUPAC6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
SMILESCC1(C)OB(CCC(CCN(c2cc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3cc2C2CC2)S(C)(=O)=O)O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C37H54BFN2O7SSi/c1-35(2,3)50(9,10)46-27(17-19-38-47-36(4,5)37(6,7)48-38)18-20-41(49(8,43)44)30-23-31-29(22-28(30)25-13-14-25)33(34(40)42)32(45-31)21-24-11-15-26(39)16-12-24/h11-12,15-16,22-23,25,27H,13-14,17-21H2,1-10H3,(H2,40,42)
InChIKeyCOLAPMKXIXWXBP-UHFFFAOYSA-N
MW728.81 g/mol
LogP8.17
Rot. Bonds14

About 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 123875108) has the molecular formula C37H54BFN2O7SSi and a molecular weight of 728.81 g/mol. Its IUPAC name is 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
PubChem CID123875108
Molecular FormulaC37H54BFN2O7SSi
Molecular Weight728.81 g/mol
Exact Mass728.35
IUPAC Name6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
SMILESCC1(C)OB(CCC(CCN(c2cc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3cc2C2CC2)S(C)(=O)=O)O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C37H54BFN2O7SSi/c1-35(2,3)50(9,10)46-27(17-19-38-47-36(4,5)37(6,7)48-38)18-20-41(49(8,43)44)30-23-31-29(22-28(30)25-13-14-25)33(34(40)42)32(45-31)21-24-11-15-26(39)16-12-24/h11-12,15-16,22-23,25,27H,13-14,17-21H2,1-10H3,(H2,40,42)
InChIKeyCOLAPMKXIXWXBP-UHFFFAOYSA-N
XLogP8.17
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 123604730
2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123428164
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
6-[2-(4-bromo-3-methoxyphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
CID 123666952
6-[2-(4-bromo-3-methylphenyl)ethyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
CID 123788414
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
CID 136621546
5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123694688
6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
CID 123918793
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
CID 86710151
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
tert-butyl-dimethyl-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]silane;N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158505861

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (CID 123875108) is 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is CC1(C)OB(CCC(CCN(c2cc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3cc2C2CC2)S(C)(=O)=O)O[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The InChIKey is COLAPMKXIXWXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BFN2O7SSi/c1-35(2,3)50(9,10)46-27(17-19-38-47-36(4,5)37(6,7)48-38)18-20-41(49(8,43)44)30-23-31-29(22-28(30)25-13-14-25)33(34(40)42)32(45-31)21-24-11-15-26(39)16-12-24/h11-12,15-16,22-23,25,27H,13-14,17-21H2,1-10H3,(H2,40,42).
What are the key properties of 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 728.81 g/mol, XLogP of 8.17, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123875108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).