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

C21H19FN4O5S — CID 50824729

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C21H19FN4O5S/c22-14-4-6-15(7-5-14)25-32(28,29)16-8-9-18-17(10-16)26(20(27)12-30-18)11-19-23-21(31-24-19)13-2-1-3-13/h4-10,13,25H,1-3,11-12H2
InChIKeyJLBZQAPXRXNDKB-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.20
Rot. Bonds6

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

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824729) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824729
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C21H19FN4O5S/c22-14-4-6-15(7-5-14)25-32(28,29)16-8-9-18-17(10-16)26(20(27)12-30-18)11-19-23-21(31-24-19)13-2-1-3-13/h4-10,13,25H,1-3,11-12H2
InChIKeyJLBZQAPXRXNDKB-UHFFFAOYSA-N
XLogP3.20
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824528
N-(3-cyanophenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824791
N-(3-acetylphenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824691
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
CID 50824507
N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824607
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824710
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
CID 50824491
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824550
N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824521

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824729) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1Cc1noc(C2CCC2)n1.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is JLBZQAPXRXNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c22-14-4-6-15(7-5-14)25-32(28,29)16-8-9-18-17(10-16)26(20(27)12-30-18)11-19-23-21(31-24-19)13-2-1-3-13/h4-10,13,25H,1-3,11-12H2.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 458.47 g/mol, XLogP of 3.20, 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-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).