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

C17H22N4O6S — CID 53106637

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCCOC)c(C)cc32)no1
InChIInChI=1S/C17H22N4O6S/c1-4-16-19-15(20-27-16)9-21-12-7-11(2)14(8-13(12)26-10-17(21)22)28(23,24)18-5-6-25-3/h7-8,18H,4-6,9-10H2,1-3H3
InChIKeyRKHHTQJZLBNBMA-UHFFFAOYSA-N
MW410.45 g/mol
LogP0.79
Rot. Bonds8

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

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106637) has the molecular formula C17H22N4O6S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106637
Molecular FormulaC17H22N4O6S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCCOC)c(C)cc32)no1
InChIInChI=1S/C17H22N4O6S/c1-4-16-19-15(20-27-16)9-21-12-7-11(2)14(8-13(12)26-10-17(21)22)28(23,24)18-5-6-25-3/h7-8,18H,4-6,9-10H2,1-3H3
InChIKeyRKHHTQJZLBNBMA-UHFFFAOYSA-N
XLogP0.79
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
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-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
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
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-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
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
ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate
CID 95085388
N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106755
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-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-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106637) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCCOC)c(C)cc32)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is RKHHTQJZLBNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S/c1-4-16-19-15(20-27-16)9-21-12-7-11(2)14(8-13(12)26-10-17(21)22)28(23,24)18-5-6-25-3/h7-8,18H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 410.45 g/mol, XLogP of 0.79, 8 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-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).