6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one

C12H16N2O4S — CID 106724688

IUPAC6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCC(C)S(=O)(=O)CCn1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C12H16N2O4S/c1-8(2)19(16,17)6-5-14-10-4-3-9(13)7-11(10)18-12(14)15/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyUALLRBBIHXVADK-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.00
Rot. Bonds4

About 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one

6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one (PubChem CID 106724688) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
PubChem CID106724688
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCC(C)S(=O)(=O)CCn1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C12H16N2O4S/c1-8(2)19(16,17)6-5-14-10-4-3-9(13)7-11(10)18-12(14)15/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyUALLRBBIHXVADK-UHFFFAOYSA-N
XLogP1.00
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
6-amino-3-(5-hydroxypentyl)-1,3-benzoxazol-2-one
CID 55053294
5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724661
5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724662
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 61307519
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylacetamide
CID 61489818
5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
CID 106724648
6-amino-3-[(2-methyltetrazol-5-yl)methyl]-1,3-benzoxazol-2-one
CID 107042825
6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
CID 65458515
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one
CID 61491421

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one (CID 106724688) is 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one is CC(C)S(=O)(=O)CCn1c(=O)oc2cc(N)ccc21.
What is the InChIKey of 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one?
The InChIKey is UALLRBBIHXVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8(2)19(16,17)6-5-14-10-4-3-9(13)7-11(10)18-12(14)15/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one?
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one has a molecular weight of 284.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106724688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).