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

C19H16F2N4O5S — CID 50824521

IUPACN-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4cc(F)ccc4F)cc32)no1
InChIInChI=1S/C19H16F2N4O5S/c1-2-18-22-17(23-30-18)9-25-15-8-12(4-6-16(15)29-10-19(25)26)31(27,28)24-14-7-11(20)3-5-13(14)21/h3-8,24H,2,9-10H2,1H3
InChIKeyXIUSGODCLQZXKU-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.64
Rot. Bonds6

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

N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824521) has the molecular formula C19H16F2N4O5S and a molecular weight of 450.42 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824521
Molecular FormulaC19H16F2N4O5S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC NameN-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4cc(F)ccc4F)cc32)no1
InChIInChI=1S/C19H16F2N4O5S/c1-2-18-22-17(23-30-18)9-25-15-8-12(4-6-16(15)29-10-19(25)26)31(27,28)24-14-7-11(20)3-5-13(14)21/h3-8,24H,2,9-10H2,1H3
InChIKeyXIUSGODCLQZXKU-UHFFFAOYSA-N
XLogP2.64
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824721
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 50824764
N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824775
N-(4-chloro-2-fluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106660
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824563
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
N-cyclohexyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824555
N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 95085382
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824521) is N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4cc(F)ccc4F)cc32)no1.
What is the InChIKey of N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is XIUSGODCLQZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O5S/c1-2-18-22-17(23-30-18)9-25-15-8-12(4-6-16(15)29-10-19(25)26)31(27,28)24-14-7-11(20)3-5-13(14)21/h3-8,24H,2,9-10H2,1H3.
What are the key properties of N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 450.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).