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

C18H14BrFN4O5S — CID 50824775

IUPACN-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccc(Br)cc4F)cc32)no1
InChIInChI=1S/C18H14BrFN4O5S/c1-10-21-17(22-29-10)8-24-15-7-12(3-5-16(15)28-9-18(24)25)30(26,27)23-14-4-2-11(19)6-13(14)20/h2-7,23H,8-9H2,1H3
InChIKeyYPPBQXOTQIIMDU-UHFFFAOYSA-N
MW497.30 g/mol
LogP3.01
Rot. Bonds5

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

N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824775) has the molecular formula C18H14BrFN4O5S and a molecular weight of 497.30 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824775
Molecular FormulaC18H14BrFN4O5S
Molecular Weight497.30 g/mol
Exact Mass495.99
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccc(Br)cc4F)cc32)no1
InChIInChI=1S/C18H14BrFN4O5S/c1-10-21-17(22-29-10)8-24-15-7-12(3-5-16(15)28-9-18(24)25)30(26,27)23-14-4-2-11(19)6-13(14)20/h2-7,23H,8-9H2,1H3
InChIKeyYPPBQXOTQIIMDU-UHFFFAOYSA-N
XLogP3.01
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824555
N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824521
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide
CID 94091203
6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106446
2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766281
N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50825213
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
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
N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824721
6-chloro-N-(2,3-dimethylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106396

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824775) is N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccc(Br)cc4F)cc32)no1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is YPPBQXOTQIIMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O5S/c1-10-21-17(22-29-10)8-24-15-7-12(3-5-16(15)28-9-18(24)25)30(26,27)23-14-4-2-11(19)6-13(14)20/h2-7,23H,8-9H2,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 497.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).