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

C11H14N2O4S — CID 62988238

IUPAC7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)CCN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C11H14N2O4S/c1-18(15,16)5-4-13-9-3-2-8(12)6-10(9)17-7-11(13)14/h2-3,6H,4-5,7,12H2,1H3
InChIKeyINUTWCGIBXSTJE-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.04
Rot. Bonds3

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

7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one (PubChem CID 62988238) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
PubChem CID62988238
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)CCN1C(=O)COc2cc(N)ccc21
InChIInChI=1S/C11H14N2O4S/c1-18(15,16)5-4-13-9-3-2-8(12)6-10(9)17-7-11(13)14/h2-3,6H,4-5,7,12H2,1H3
InChIKeyINUTWCGIBXSTJE-UHFFFAOYSA-N
XLogP0.04
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
CID 107900545
7-amino-4-[3-(dimethylamino)hexyl]-1,4-benzoxazin-3-one
CID 143919885
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
7-amino-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107042833
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one (CID 62988238) is 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one is CS(=O)(=O)CCN1C(=O)COc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one?
The InChIKey is INUTWCGIBXSTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18(15,16)5-4-13-9-3-2-8(12)6-10(9)17-7-11(13)14/h2-3,6H,4-5,7,12H2,1H3.
What are the key properties of 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one?
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one has a molecular weight of 270.31 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 62988238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).