4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide

C21H22N4O6S — CID 53106673

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccccc4OC)c(C)cc32)no1
InChIInChI=1S/C21H22N4O6S/c1-4-20-22-19(23-31-20)11-25-15-9-13(2)18(10-17(15)30-12-21(25)26)32(27,28)24-14-7-5-6-8-16(14)29-3/h5-10,24H,4,11-12H2,1-3H3
InChIKeyPYQCOUMLPAPSRA-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.68
Rot. Bonds7

About 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106673) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106673
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccccc4OC)c(C)cc32)no1
InChIInChI=1S/C21H22N4O6S/c1-4-20-22-19(23-31-20)11-25-15-9-13(2)18(10-17(15)30-12-21(25)26)32(27,28)24-14-7-5-6-8-16(14)29-3/h5-10,24H,4,11-12H2,1-3H3
InChIKeyPYQCOUMLPAPSRA-UHFFFAOYSA-N
XLogP2.68
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chloro-2-fluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106660
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106579
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106637
N-(4-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 95085382
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 53106615
N-[(4-methoxyphenyl)methyl]-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106561
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
N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106717
N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106494

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106673) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccccc4OC)c(C)cc32)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is PYQCOUMLPAPSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-4-20-22-19(23-31-20)11-25-15-9-13(2)18(10-17(15)30-12-21(25)26)32(27,28)24-14-7-5-6-8-16(14)29-3/h5-10,24H,4,11-12H2,1-3H3.
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 458.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).