ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C14H17NO6S — CID 3821317

IUPACethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccc(S(=O)(=O)CC)cc2NC1=O
InChIInChI=1S/C14H17NO6S/c1-4-20-13(17)14(3)12(16)15-10-8-9(22(18,19)5-2)6-7-11(10)21-14/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyOHDHAYFFKLBFOD-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.13
Rot. Bonds4

About ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 3821317) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID3821317
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Nameethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccc(S(=O)(=O)CC)cc2NC1=O
InChIInChI=1S/C14H17NO6S/c1-4-20-13(17)14(3)12(16)15-10-8-9(22(18,19)5-2)6-7-11(10)21-14/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyOHDHAYFFKLBFOD-UHFFFAOYSA-N
XLogP1.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 3821317) is ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2ccc(S(=O)(=O)CC)cc2NC1=O.
What is the InChIKey of ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is OHDHAYFFKLBFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-4-20-13(17)14(3)12(16)15-10-8-9(22(18,19)5-2)6-7-11(10)21-14/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethylsulfonyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 3821317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).