7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one

C12H16N2O4S — CID 55154456

IUPAC7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)CCN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C12H16N2O4S/c1-2-19(16,17)6-5-14-10-4-3-9(13)7-11(10)18-8-12(14)15/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeySWCKZNITDSUBMI-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.43
Rot. Bonds4

About 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one

7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one (PubChem CID 55154456) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
PubChem CID55154456
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)CCN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C12H16N2O4S/c1-2-19(16,17)6-5-14-10-4-3-9(13)7-11(10)18-8-12(14)15/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeySWCKZNITDSUBMI-UHFFFAOYSA-N
XLogP0.43
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one (CID 55154456) is 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one is CCS(=O)(=O)CCN1C(=O)COc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one?
The InChIKey is SWCKZNITDSUBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-19(16,17)6-5-14-10-4-3-9(13)7-11(10)18-8-12(14)15/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one?
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one has a molecular weight of 284.34 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 55154456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).