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

C21H28N4O5S — CID 50824721

IUPACN-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCCCCC4)cc32)no1
InChIInChI=1S/C21H28N4O5S/c1-2-20-22-19(23-30-20)13-25-17-12-16(10-11-18(17)29-14-21(25)26)31(27,28)24-15-8-6-4-3-5-7-9-15/h10-12,15,24H,2-9,13-14H2,1H3
InChIKeyNZTPDPIVBAMMQB-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.95
Rot. Bonds6

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

N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824721) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824721
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCCCCC4)cc32)no1
InChIInChI=1S/C21H28N4O5S/c1-2-20-22-19(23-30-20)13-25-17-12-16(10-11-18(17)29-14-21(25)26)31(27,28)24-15-8-6-4-3-5-7-9-15/h10-12,15,24H,2-9,13-14H2,1H3
InChIKeyNZTPDPIVBAMMQB-UHFFFAOYSA-N
XLogP2.95
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.95
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-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 50824764
N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824521
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551
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-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
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
2-[6-(cyclopentylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2-ethylphenyl)acetamide
CID 20914115
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824607

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824721) is N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-cyclooctyl-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)NC4CCCCCCC4)cc32)no1.
What is the InChIKey of N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is NZTPDPIVBAMMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-2-20-22-19(23-30-20)13-25-17-12-16(10-11-18(17)29-14-21(25)26)31(27,28)24-15-8-6-4-3-5-7-9-15/h10-12,15,24H,2-9,13-14H2,1H3.
What are the key properties of N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 448.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).