6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one

C13H18N2O4S — CID 82355072

IUPAC6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(S(=O)(=O)CCN)cc2N(C)C1=O
InChIInChI=1S/C13H18N2O4S/c1-3-11-13(16)15(2)10-8-9(4-5-12(10)19-11)20(17,18)7-6-14/h4-5,8,11H,3,6-7,14H2,1-2H3
InChIKeyIQTFEBOINYQVOL-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.55
Rot. Bonds4

About 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one

6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82355072) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID82355072
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(S(=O)(=O)CCN)cc2N(C)C1=O
InChIInChI=1S/C13H18N2O4S/c1-3-11-13(16)15(2)10-8-9(4-5-12(10)19-11)20(17,18)7-6-14/h4-5,8,11H,3,6-7,14H2,1-2H3
InChIKeyIQTFEBOINYQVOL-UHFFFAOYSA-N
XLogP0.55
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one (CID 82355072) is 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one is CCC1Oc2ccc(S(=O)(=O)CCN)cc2N(C)C1=O.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is IQTFEBOINYQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-11-13(16)15(2)10-8-9(4-5-12(10)19-11)20(17,18)7-6-14/h4-5,8,11H,3,6-7,14H2,1-2H3.
What are the key properties of 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one?
6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 298.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).