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

C22H22N4O6S — CID 50824528

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1
InChIInChI=1S/C22H22N4O6S/c1-30-16-7-3-6-15(10-16)25-33(28,29)17-8-9-19-18(11-17)26(21(27)13-31-19)12-20-23-22(32-24-20)14-4-2-5-14/h3,6-11,14,25H,2,4-5,12-13H2,1H3
InChIKeyDSXCWJARSCSVBH-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.07
Rot. Bonds7

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

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824528) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824528
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1
InChIInChI=1S/C22H22N4O6S/c1-30-16-7-3-6-15(10-16)25-33(28,29)17-8-9-19-18(11-17)26(21(27)13-31-19)12-20-23-22(32-24-20)14-4-2-5-14/h3,6-11,14,25H,2,4-5,12-13H2,1H3
InChIKeyDSXCWJARSCSVBH-UHFFFAOYSA-N
XLogP3.07
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-acetylphenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824691
N-(3-cyanophenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824791
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-(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
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]-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
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]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824528) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is DSXCWJARSCSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-30-16-7-3-6-15(10-16)25-33(28,29)17-8-9-19-18(11-17)26(21(27)13-31-19)12-20-23-22(32-24-20)14-4-2-5-14/h3,6-11,14,25H,2,4-5,12-13H2,1H3.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 470.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).