[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid

C27H26BFN2O6S — CID 53372826

IUPAC[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C27H26BFN2O6S/c1-30-27(32)25-22-13-21(17-5-6-17)23(14-24(22)37-26(25)18-7-11-20(29)12-8-18)31(38(2,35)36)15-16-3-9-19(10-4-16)28(33)34/h3-4,7-14,17,33-34H,5-6,15H2,1-2H3,(H,30,32)
InChIKeyIIYQPLVJLGJUAK-UHFFFAOYSA-N
MW536.39 g/mol
LogP3.12
Rot. Bonds8

About [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid (PubChem CID 53372826) has the molecular formula C27H26BFN2O6S and a molecular weight of 536.39 g/mol. Its IUPAC name is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid
PubChem CID53372826
Molecular FormulaC27H26BFN2O6S
Molecular Weight536.39 g/mol
Exact Mass536.16
IUPAC Name[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C27H26BFN2O6S/c1-30-27(32)25-22-13-21(17-5-6-17)23(14-24(22)37-26(25)18-7-11-20(29)12-8-18)31(38(2,35)36)15-16-3-9-19(10-4-16)28(33)34/h3-4,7-14,17,33-34H,5-6,15H2,1-2H3,(H,30,32)
InChIKeyIIYQPLVJLGJUAK-UHFFFAOYSA-N
XLogP3.12
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nesbuvir
CID 11561383
Gsk-2485852
CID 53354790
(4-{[5-Cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
CID 71263604
5-Cyclopropyl-6-{[(7-Fluoro-1-Hydroxy-1,3-Dihydro-2,1-Benzoxaborol-5-Yl)methyl](Methylsulfonyl)amino}-2-(4-Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide
CID 69671488
6-((7-Chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino)-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71494937
4-(N-(5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-6-yl)methylsulfonamido)-2-fluorophenylboronic acid
CID 71263635
2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86763528
5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86763529
2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86763887
(S)-2-(4-fluorophenyl)-5-(3-(1-(4-fluorophenyl)-2-methoxyethyl)-4-oxo-3,4-dihydrobenzo[d][1,2,3]triazin-6-yl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 87055066
5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055148
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055231

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid (CID 53372826) is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
The InChIKey is IIYQPLVJLGJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BFN2O6S/c1-30-27(32)25-22-13-21(17-5-6-17)23(14-24(22)37-26(25)18-7-11-20(29)12-8-18)31(38(2,35)36)15-16-3-9-19(10-4-16)28(33)34/h3-4,7-14,17,33-34H,5-6,15H2,1-2H3,(H,30,32).
What are the key properties of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid?
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid has a molecular weight of 536.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 53372826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).