[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

C17H12ClN3O6S — CID 55681704

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCc1nc(-c2ccc(OS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)cc2)no1
InChIInChI=1S/C17H12ClN3O6S/c1-9-19-17(21-26-9)10-2-4-11(5-3-10)27-28(23,24)15-7-14-13(6-12(15)18)20-16(22)8-25-14/h2-7H,8H2,1H3,(H,20,22)
InChIKeyVJTIMBFOKSQWHW-UHFFFAOYSA-N
MW421.82 g/mol
LogP2.80
Rot. Bonds4

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (PubChem CID 55681704) has the molecular formula C17H12ClN3O6S and a molecular weight of 421.82 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
PubChem CID55681704
Molecular FormulaC17H12ClN3O6S
Molecular Weight421.82 g/mol
Exact Mass421.01
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCc1nc(-c2ccc(OS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)cc2)no1
InChIInChI=1S/C17H12ClN3O6S/c1-9-19-17(21-26-9)10-2-4-11(5-3-10)27-28(23,24)15-7-14-13(6-12(15)18)20-16(22)8-25-14/h2-7H,8H2,1H3,(H,20,22)
InChIKeyVJTIMBFOKSQWHW-UHFFFAOYSA-N
XLogP2.80
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682260
[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682181
(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682437
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate
CID 33147004
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate
CID 39623861
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate
CID 33147038
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (CID 55681704) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is Cc1nc(-c2ccc(OS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)cc2)no1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The InChIKey is VJTIMBFOKSQWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O6S/c1-9-19-17(21-26-9)10-2-4-11(5-3-10)27-28(23,24)15-7-14-13(6-12(15)18)20-16(22)8-25-14/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate has a molecular weight of 421.82 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is sourced from PubChem (CID 55681704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).