4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide

C26H27FN4O4S — CID 57414072

IUPAC4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
SMILESCNC(=O)CCCN(c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H27FN4O4S/c1-28-23(32)4-3-13-31(36(2,33)34)21-15-22-20(14-19(21)16-5-6-16)24(26-29-11-12-30-26)25(35-22)17-7-9-18(27)10-8-17/h7-12,14-16H,3-6,13H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyFSMIULIYKCFWGE-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.80
Rot. Bonds9

About 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide

4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide (PubChem CID 57414072) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
PubChem CID57414072
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Name4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
SMILESCNC(=O)CCCN(c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H27FN4O4S/c1-28-23(32)4-3-13-31(36(2,33)34)21-15-22-20(14-19(21)16-5-6-16)24(26-29-11-12-30-26)25(35-22)17-7-9-18(27)10-8-17/h7-12,14-16H,3-6,13H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyFSMIULIYKCFWGE-UHFFFAOYSA-N
XLogP4.80
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate
CID 154196842
2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide
CID 118620169
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
5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 122573387
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(3-pyrrol-1-ylpropyl)methanesulfonamide
CID 57414461
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
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
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
CID 134275201
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide?
The IUPAC name of 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide (CID 57414072) is 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide.
What is the SMILES notation for 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide?
The canonical SMILES for 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide is CNC(=O)CCCN(c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide?
The InChIKey is FSMIULIYKCFWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-28-23(32)4-3-13-31(36(2,33)34)21-15-22-20(14-19(21)16-5-6-16)24(26-29-11-12-30-26)25(35-22)17-7-9-18(27)10-8-17/h7-12,14-16H,3-6,13H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide?
4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide has a molecular weight of 510.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide is sourced from PubChem (CID 57414072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).