5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one

C13H18N2O4S — CID 106724661

IUPAC5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCC(C)(C)S(=O)(=O)CCn1c(=O)oc2ccc(N)cc21
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)20(17,18)7-6-15-10-8-9(14)4-5-11(10)19-12(15)16/h4-5,8H,6-7,14H2,1-3H3
InChIKeyWFZADDOBHXCNPV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds3

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

5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one (PubChem CID 106724661) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
PubChem CID106724661
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCC(C)(C)S(=O)(=O)CCn1c(=O)oc2ccc(N)cc21
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)20(17,18)7-6-15-10-8-9(14)4-5-11(10)19-12(15)16/h4-5,8H,6-7,14H2,1-3H3
InChIKeyWFZADDOBHXCNPV-UHFFFAOYSA-N
XLogP1.39
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one (CID 106724661) is 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one is CC(C)(C)S(=O)(=O)CCn1c(=O)oc2ccc(N)cc21.
What is the InChIKey of 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one?
The InChIKey is WFZADDOBHXCNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)20(17,18)7-6-15-10-8-9(14)4-5-11(10)19-12(15)16/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one?
5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one has a molecular weight of 298.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106724661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).