N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide

C21H20FN3O6S — CID 138520388

IUPACN-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
SMILESCc1ccc(F)c(C(C)C(NS(=O)(=O)c2cccc3c2COC3=O)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C21H20FN3O6S/c1-10-7-8-15(22)17(11(10)2)12(3)18(19-23-24-21(27)31-19)25-32(28,29)16-6-4-5-13-14(16)9-30-20(13)26/h4-8,12,18,25H,9H2,1-3H3,(H,24,27)
InChIKeyMZJIYAVKVRACMI-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.61
Rot. Bonds6

About N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide

N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide (PubChem CID 138520388) has the molecular formula C21H20FN3O6S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
PubChem CID138520388
Molecular FormulaC21H20FN3O6S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC NameN-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
SMILESCc1ccc(F)c(C(C)C(NS(=O)(=O)c2cccc3c2COC3=O)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C21H20FN3O6S/c1-10-7-8-15(22)17(11(10)2)12(3)18(19-23-24-21(27)31-19)25-32(28,29)16-6-4-5-13-14(16)9-30-20(13)26/h4-8,12,18,25H,9H2,1-3H3,(H,24,27)
InChIKeyMZJIYAVKVRACMI-UHFFFAOYSA-N
XLogP2.61
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide?
The IUPAC name of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide (CID 138520388) is N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide.
What is the SMILES notation for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide?
The canonical SMILES for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide is Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2cccc3c2COC3=O)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide?
The InChIKey is MZJIYAVKVRACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6S/c1-10-7-8-15(22)17(11(10)2)12(3)18(19-23-24-21(27)31-19)25-32(28,29)16-6-4-5-13-14(16)9-30-20(13)26/h4-8,12,18,25H,9H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide?
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide has a molecular weight of 461.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide is sourced from PubChem (CID 138520388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).