N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide

C26H28FN3O5S — CID 136621546

IUPACN-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
SMILESCC(C)CCN(c1cc2oc(-c3ccc(F)cc3)c(C3=NOCC(=O)N3)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H28FN3O5S/c1-15(2)10-11-30(36(3,32)33)21-13-22-20(12-19(21)16-4-5-16)24(26-28-23(31)14-34-29-26)25(35-22)17-6-8-18(27)9-7-17/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,28,29,31)
InChIKeyRWOJMGAXXBFAFY-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.74
Rot. Bonds8

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

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide (PubChem CID 136621546) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
PubChem CID136621546
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC NameN-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide
SMILESCC(C)CCN(c1cc2oc(-c3ccc(F)cc3)c(C3=NOCC(=O)N3)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H28FN3O5S/c1-15(2)10-11-30(36(3,32)33)21-13-22-20(12-19(21)16-4-5-16)24(26-28-23(31)14-34-29-26)25(35-22)17-6-8-18(27)9-7-17/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,28,29,31)
InChIKeyRWOJMGAXXBFAFY-UHFFFAOYSA-N
XLogP4.74
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]-N-methylbutanamide
CID 57414072
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
2-methylpropyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate
CID 134275201
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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
The IUPAC name of 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) is N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide.
What is the SMILES notation for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
The canonical SMILES for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide is CC(C)CCN(c1cc2oc(-c3ccc(F)cc3)c(C3=NOCC(=O)N3)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
The InChIKey is RWOJMGAXXBFAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-15(2)10-11-30(36(3,32)33)21-13-22-20(12-19(21)16-4-5-16)24(26-28-23(31)14-34-29-26)25(35-22)17-6-8-18(27)9-7-17/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,28,29,31).
What are the key properties of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide?
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(5-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 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-oxo-4H-1,2,4-oxadiazin-3-yl)-1-benzofuran-6-yl]-N-(3-methylbutyl)methanesulfonamide is sourced from PubChem (CID 136621546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).