6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

C35H41BrF2N2O5SSi — CID 123604730

IUPAC6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC(CCN(c1cc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2cc1C1CC1)S(C)(=O)=O)c1cc(F)ccc1Br
InChIInChI=1S/C35H41BrF2N2O5SSi/c1-35(2,3)47(5,6)45-30(26-18-24(38)13-14-28(26)36)15-16-40(46(4,42)43)29-20-31-27(19-25(29)22-9-10-22)33(34(39)41)32(44-31)17-21-7-11-23(37)12-8-21/h7-8,11-14,18-20,22,30H,9-10,15-17H2,1-6H3,(H2,39,41)
InChIKeyMSDQQOBWOGINOE-UHFFFAOYSA-N
MW747.78 g/mol
LogP8.96
Rot. Bonds12

About 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 123604730) has the molecular formula C35H41BrF2N2O5SSi and a molecular weight of 747.78 g/mol. Its IUPAC name is 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
PubChem CID123604730
Molecular FormulaC35H41BrF2N2O5SSi
Molecular Weight747.78 g/mol
Exact Mass746.17
IUPAC Name6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC(CCN(c1cc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2cc1C1CC1)S(C)(=O)=O)c1cc(F)ccc1Br
InChIInChI=1S/C35H41BrF2N2O5SSi/c1-35(2,3)47(5,6)45-30(26-18-24(38)13-14-28(26)36)15-16-40(46(4,42)43)29-20-31-27(19-25(29)22-9-10-22)33(34(39)41)32(44-31)17-21-7-11-23(37)12-8-21/h7-8,11-14,18-20,22,30H,9-10,15-17H2,1-6H3,(H2,39,41)
InChIKeyMSDQQOBWOGINOE-UHFFFAOYSA-N
XLogP8.96
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.78
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
6-[3-[4-bromo-3-(trifluoromethyl)phenyl]propyl-sulfinatoamino]-3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran
CID 123918793
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123694688
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
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
[5-cyclopropyl-2-(4-fluorophenyl)-6-[2-[2-[2-[1-(hydroxyamino)-2-methyl-1-oxopropan-2-yl]oxyethoxy]ethoxy]ethyl-methylsulfonylamino]-1-benzofuran-3-carbonyl]carbamic acid
CID 175117014
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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 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) is 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is CC(C)(C)[Si](C)(C)OC(CCN(c1cc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2cc1C1CC1)S(C)(=O)=O)c1cc(F)ccc1Br.
What is the InChIKey of 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The InChIKey is MSDQQOBWOGINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrF2N2O5SSi/c1-35(2,3)47(5,6)45-30(26-18-24(38)13-14-28(26)36)15-16-40(46(4,42)43)29-20-31-27(19-25(29)22-9-10-22)33(34(39)41)32(44-31)17-21-7-11-23(37)12-8-21/h7-8,11-14,18-20,22,30H,9-10,15-17H2,1-6H3,(H2,39,41).
What are the key properties of 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 747.78 g/mol, XLogP of 8.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-bromo-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-methylsulfonylamino]-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).