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

C23H24N4O5S — CID 50824669

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1C
InChIInChI=1S/C23H24N4O5S/c1-14-5-3-8-18(15(14)2)26-33(29,30)17-9-10-20-19(11-17)27(22(28)13-31-20)12-21-24-23(32-25-21)16-6-4-7-16/h3,5,8-11,16,26H,4,6-7,12-13H2,1-2H3
InChIKeyUDMANEABSHBQTD-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.68
Rot. Bonds6

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

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824669) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824669
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1C
InChIInChI=1S/C23H24N4O5S/c1-14-5-3-8-18(15(14)2)26-33(29,30)17-9-10-20-19(11-17)27(22(28)13-31-20)12-21-24-23(32-25-21)16-6-4-7-16/h3,5,8-11,16,26H,4,6-7,12-13H2,1-2H3
InChIKeyUDMANEABSHBQTD-UHFFFAOYSA-N
XLogP3.68
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.68
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-acetylphenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824691
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
N-(3-cyanophenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824791
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]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
CID 50824507
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824550
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
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]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824710
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 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824669) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is Cc1cccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1C.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is UDMANEABSHBQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-14-5-3-8-18(15(14)2)26-33(29,30)17-9-10-20-19(11-17)27(22(28)13-31-20)12-21-24-23(32-25-21)16-6-4-7-16/h3,5,8-11,16,26H,4,6-7,12-13H2,1-2H3.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 468.54 g/mol, XLogP of 3.68, 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-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).