5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one

C12H16N2O4S — CID 106724662

IUPAC5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCCCS(=O)(=O)CCn1c(=O)oc2ccc(N)cc21
InChIInChI=1S/C12H16N2O4S/c1-2-6-19(16,17)7-5-14-10-8-9(13)3-4-11(10)18-12(14)15/h3-4,8H,2,5-7,13H2,1H3
InChIKeyZVGMOCHUQXQMFU-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.00
Rot. Bonds5

About 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one

5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one (PubChem CID 106724662) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
PubChem CID106724662
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCCCS(=O)(=O)CCn1c(=O)oc2ccc(N)cc21
InChIInChI=1S/C12H16N2O4S/c1-2-6-19(16,17)7-5-14-10-8-9(13)3-4-11(10)18-12(14)15/h3-4,8H,2,5-7,13H2,1H3
InChIKeyZVGMOCHUQXQMFU-UHFFFAOYSA-N
XLogP1.00
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724661
6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106735178
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724688
5-(2-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 28916712
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N,N-diethylacetamide
CID 43447892
5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
CID 103002356
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-(2-methylpropyl)acetamide
CID 43447893
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropyl-N-ethylacetamide
CID 61488264
5-amino-3-(1,2-oxazol-4-ylmethyl)-1,3-benzoxazol-2-one
CID 60871491
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopentylacetamide
CID 43447858

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one (CID 106724662) is 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one is CCCS(=O)(=O)CCn1c(=O)oc2ccc(N)cc21.
What is the InChIKey of 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
The InChIKey is ZVGMOCHUQXQMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-6-19(16,17)7-5-14-10-8-9(13)3-4-11(10)18-12(14)15/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one has a molecular weight of 284.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106724662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).