N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide

C28H32FN3O4S — CID 67984425

IUPACN-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
SMILESCCCc1nc(-c2c(-c3ccc(F)cc3)oc3cc(N(CCC(C)C)S(C)(=O)=O)c(C4CC4)cc23)no1
InChIInChI=1S/C28H32FN3O4S/c1-5-6-25-30-28(31-36-25)26-22-15-21(18-7-8-18)23(32(37(4,33)34)14-13-17(2)3)16-24(22)35-27(26)19-9-11-20(29)12-10-19/h9-12,15-18H,5-8,13-14H2,1-4H3
InChIKeySGRFWYROCMOBCL-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.93
Rot. Bonds10

About N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide (PubChem CID 67984425) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
PubChem CID67984425
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC NameN-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
SMILESCCCc1nc(-c2c(-c3ccc(F)cc3)oc3cc(N(CCC(C)C)S(C)(=O)=O)c(C4CC4)cc23)no1
InChIInChI=1S/C28H32FN3O4S/c1-5-6-25-30-28(31-36-25)26-22-15-21(18-7-8-18)23(32(37(4,33)34)14-13-17(2)3)16-24(22)35-27(26)19-9-11-20(29)12-10-19/h9-12,15-18H,5-8,13-14H2,1-4H3
InChIKeySGRFWYROCMOBCL-UHFFFAOYSA-N
XLogP6.93
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
CID 57414072
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
N-[5-cyclopropyl-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 57414732
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
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[methylsulfonyl(2-methylsulfonylethyl)amino]-1-benzofuran-3-carboximidamide
CID 149159644
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
6-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-1-benzofuran-3-carboximidamide
CID 131733685
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
5-cyclopropyl-2-(4-fluorophenyl)-N'-hydroxy-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-benzofuran-3-carboximidamide
CID 86710151

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
The IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide (CID 67984425) is N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide.
What is the SMILES notation for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
The canonical SMILES for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide is CCCc1nc(-c2c(-c3ccc(F)cc3)oc3cc(N(CCC(C)C)S(C)(=O)=O)c(C4CC4)cc23)no1.
What is the InChIKey of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
The InChIKey is SGRFWYROCMOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-5-6-25-30-28(31-36-25)26-22-15-21(18-7-8-18)23(32(37(4,33)34)14-13-17(2)3)16-24(22)35-27(26)19-9-11-20(29)12-10-19/h9-12,15-18H,5-8,13-14H2,1-4H3.
What are the key properties of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide has a molecular weight of 525.65 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-propyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide is sourced from PubChem (CID 67984425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).