4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide

C21H18F2N4O5S — CID 50824786

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3cc(F)ccc3F)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C21H18F2N4O5S/c22-13-4-6-15(23)16(8-13)26-33(29,30)14-5-7-18-17(9-14)27(20(28)11-31-18)10-19-24-21(32-25-19)12-2-1-3-12/h4-9,12,26H,1-3,10-11H2
InChIKeyLWACAYKVPBHKDF-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.34
Rot. Bonds6

About 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824786) has the molecular formula C21H18F2N4O5S and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824786
Molecular FormulaC21H18F2N4O5S
Molecular Weight476.46 g/mol
Exact Mass476.10
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3cc(F)ccc3F)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C21H18F2N4O5S/c22-13-4-6-15(23)16(8-13)26-33(29,30)14-5-7-18-17(9-14)27(20(28)11-31-18)10-19-24-21(32-25-19)12-2-1-3-12/h4-9,12,26H,1-3,10-11H2
InChIKeyLWACAYKVPBHKDF-UHFFFAOYSA-N
XLogP3.34
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824786) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3cc(F)ccc3F)cc2N1Cc1noc(C2CCC2)n1.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is LWACAYKVPBHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5S/c22-13-4-6-15(23)16(8-13)26-33(29,30)14-5-7-18-17(9-14)27(20(28)11-31-18)10-19-24-21(32-25-19)12-2-1-3-12/h4-9,12,26H,1-3,10-11H2.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 476.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,5-difluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).