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

C24H26N4O5S — CID 50824550

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C3CCC3)n1)C(=O)CO2
InChIInChI=1S/C24H26N4O5S/c1-3-28(18-9-4-6-16(2)12-18)34(30,31)19-10-11-21-20(13-19)27(23(29)15-32-21)14-22-25-24(33-26-22)17-7-5-8-17/h4,6,9-13,17H,3,5,7-8,14-15H2,1-2H3
InChIKeyJKTPDQBLSDCNPO-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.79
Rot. Bonds7

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

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824550) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824550
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C3CCC3)n1)C(=O)CO2
InChIInChI=1S/C24H26N4O5S/c1-3-28(18-9-4-6-16(2)12-18)34(30,31)19-10-11-21-20(13-19)27(23(29)15-32-21)14-22-25-24(33-26-22)17-7-5-8-17/h4,6,9-13,17H,3,5,7-8,14-15H2,1-2H3
InChIKeyJKTPDQBLSDCNPO-UHFFFAOYSA-N
XLogP3.79
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824710
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]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
CID 50824491
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-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824550) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C3CCC3)n1)C(=O)CO2.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is JKTPDQBLSDCNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-3-28(18-9-4-6-16(2)12-18)34(30,31)19-10-11-21-20(13-19)27(23(29)15-32-21)14-22-25-24(33-26-22)17-7-5-8-17/h4,6,9-13,17H,3,5,7-8,14-15H2,1-2H3.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 482.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 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-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).