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

C23H21FN4O4S — CID 118620169

IUPAC2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)CNc1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1
InChIInChI=1S/C23H21FN4O4S/c1-33(30,31)28-20(29)12-27-18-11-19-17(10-16(18)13-2-3-13)21(23-25-8-9-26-23)22(32-19)14-4-6-15(24)7-5-14/h4-11,13,27H,2-3,12H2,1H3,(H,25,26)(H,28,29)
InChIKeyYBRWOEAQKMUHIK-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.99
Rot. Bonds7

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

2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide (PubChem CID 118620169) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide
PubChem CID118620169
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)CNc1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1
InChIInChI=1S/C23H21FN4O4S/c1-33(30,31)28-20(29)12-27-18-11-19-17(10-16(18)13-2-3-13)21(23-25-8-9-26-23)22(32-19)14-4-6-15(24)7-5-14/h4-11,13,27H,2-3,12H2,1H3,(H,25,26)(H,28,29)
InChIKeyYBRWOEAQKMUHIK-UHFFFAOYSA-N
XLogP3.99
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
CID 57414072
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
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
[5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate
CID 174716725
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-(methylsulfonylmethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 66663778
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-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
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
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide?
The IUPAC name of 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide (CID 118620169) is 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)CNc1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide?
The InChIKey is YBRWOEAQKMUHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-33(30,31)28-20(29)12-27-18-11-19-17(10-16(18)13-2-3-13)21(23-25-8-9-26-23)22(32-19)14-4-6-15(24)7-5-14/h4-11,13,27H,2-3,12H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide?
2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide has a molecular weight of 468.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]amino]-N-methylsulfonylacetamide is sourced from PubChem (CID 118620169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).