6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide

C29H40FN3O5SSi — CID 131733685

IUPAC6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)OCCCCN(c1cc2oc(-c3ccc(F)cc3)c(C(N)=NO)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O5SSi/c1-29(2,3)40(5,6)37-16-8-7-15-33(39(4,35)36)24-18-25-23(17-22(24)19-9-10-19)26(28(31)32-34)27(38-25)20-11-13-21(30)14-12-20/h11-14,17-19,34H,7-10,15-16H2,1-6H3,(H2,31,32)
InChIKeyVJHBQGOAAUWWPO-UHFFFAOYSA-N
MW589.81 g/mol
LogP6.78
Rot. Bonds11

About 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide

6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide (PubChem CID 131733685) has the molecular formula C29H40FN3O5SSi and a molecular weight of 589.81 g/mol. Its IUPAC name is 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide.

Molecular Properties

Compound Name6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
PubChem CID131733685
Molecular FormulaC29H40FN3O5SSi
Molecular Weight589.81 g/mol
Exact Mass589.24
IUPAC Name6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)OCCCCN(c1cc2oc(-c3ccc(F)cc3)c(C(N)=NO)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O5SSi/c1-29(2,3)40(5,6)37-16-8-7-15-33(39(4,35)36)24-18-25-23(17-22(24)19-9-10-19)26(28(31)32-34)27(38-25)20-11-13-21(30)14-12-20/h11-14,17-19,34H,7-10,15-16H2,1-6H3,(H2,31,32)
InChIKeyVJHBQGOAAUWWPO-UHFFFAOYSA-N
XLogP6.78
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
CID 86710151
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
tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid
CID 157307967
2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
CID 134275201
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 158385436
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
CID 57414072
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(5-hydroxypentyl)methanesulfonamide
CID 57414730

Frequently Asked Questions

What is the IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide?
The IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide (CID 131733685) is 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide.
What is the SMILES notation for 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide?
The canonical SMILES for 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide is CC(C)(C)[Si](C)(C)OCCCCN(c1cc2oc(-c3ccc(F)cc3)c(C(N)=NO)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide?
The InChIKey is VJHBQGOAAUWWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O5SSi/c1-29(2,3)40(5,6)37-16-8-7-15-33(39(4,35)36)24-18-25-23(17-22(24)19-9-10-19)26(28(31)32-34)27(38-25)20-11-13-21(30)14-12-20/h11-14,17-19,34H,7-10,15-16H2,1-6H3,(H2,31,32).
What are the key properties of 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide?
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide has a molecular weight of 589.81 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide is sourced from PubChem (CID 131733685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).