2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

C14H21NO4S — CID 139595985

IUPAC2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCc1nc2c(o1)CC(CC(C)S(=O)(=O)CC)CC2=O
InChIInChI=1S/C14H21NO4S/c1-4-13-15-14-11(16)7-10(8-12(14)19-13)6-9(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3
InChIKeyLUZIJNAGJGNDHZ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.20
Rot. Bonds5

About 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 139595985) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID139595985
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCc1nc2c(o1)CC(CC(C)S(=O)(=O)CC)CC2=O
InChIInChI=1S/C14H21NO4S/c1-4-13-15-14-11(16)7-10(8-12(14)19-13)6-9(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3
InChIKeyLUZIJNAGJGNDHZ-UHFFFAOYSA-N
XLogP2.20
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 139595985) is 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCc1nc2c(o1)CC(CC(C)S(=O)(=O)CC)CC2=O.
What is the InChIKey of 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is LUZIJNAGJGNDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-13-15-14-11(16)7-10(8-12(14)19-13)6-9(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 299.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 139595985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).