5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine

C11H13ClN2O3S — CID 113331617

IUPAC5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine
SMILESCC(C)(c1nc2cc(Cl)c(N)cc2o1)S(C)(=O)=O
InChIInChI=1S/C11H13ClN2O3S/c1-11(2,18(3,15)16)10-14-8-4-6(12)7(13)5-9(8)17-10/h4-5H,13H2,1-3H3
InChIKeyBGDHBHDYONUDOY-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.34
Rot. Bonds2

About 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine

5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine (PubChem CID 113331617) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine
PubChem CID113331617
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine
SMILESCC(C)(c1nc2cc(Cl)c(N)cc2o1)S(C)(=O)=O
InChIInChI=1S/C11H13ClN2O3S/c1-11(2,18(3,15)16)10-14-8-4-6(12)7(13)5-9(8)17-10/h4-5H,13H2,1-3H3
InChIKeyBGDHBHDYONUDOY-UHFFFAOYSA-N
XLogP2.34
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine (CID 113331617) is 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine is CC(C)(c1nc2cc(Cl)c(N)cc2o1)S(C)(=O)=O.
What is the InChIKey of 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine?
The InChIKey is BGDHBHDYONUDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-11(2,18(3,15)16)10-14-8-4-6(12)7(13)5-9(8)17-10/h4-5H,13H2,1-3H3.
What are the key properties of 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine?
5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine has a molecular weight of 288.76 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 113331617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).